annotate test-data/createMSP_output_av_intra.msp @ 5:3ec6fd8e4c17 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit b1b879e29d5d6c97fdc3636aa6e900ad03695f9e"

RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
112.050888061523	440629.6875	100

RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050880432129	565117.25	100
126.53768157959	2499.31469726562	0.44

RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
113.034782409668	13262784	100

RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605	67035.0703125	0.84
113.034805297852	7964904.5	100

RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016784667969	5682.14404296875	3.8
116.070899963379	149471.265625	100
116.10725402832	6152.61499023438	4.12

RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016510009766	3662.43212890625	2.21
116.070892333984	165623.640625	100
116.107261657715	6898.55065917969	4.17

RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461	273406.25	100

RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461	402822.6875	100

RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
104.860054016113	30638.400390625	0.18
110.028198242188	67928.296875	0.4
110.035266876221	733295.444335938	4.35
110.559509277344	33952.66015625	0.2
112.050758361816	37811.4998779297	0.22
119.035530090332	552159.596679688	3.28
127.993309020996	1960.09631347656	0.01
128.045852661133	75962.28125	0.45
136.124038696289	2269.25805664062	0.01
137.045845031738	16858602.5	100
138.030548095703	43127.65234375	0.26
154.112442016602	2006.76232910156	0.01

RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
109.06566619873	2550.77392578125	0.04
110.035278320312	290341.673828125	4.45
112.050743103027	12029.1610107422	0.18
119.020355224609	16488.48828125	0.25
119.035415649414	200743.407226562	3.08
128.04508972168	18434.0234375	0.28
137.04581451416	6519742.5	100
138.029312133789	2125.6455078125	0.03
159.283874511719	2343.61376953125	0.04

RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
110.060348510742	36283.7578125	6.69
110.072189331055	8668.18530273438	1.6
138.054916381836	542459.3125	100

RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
110.060356140137	32966.80859375	8.97
138.054885864258	367633.15625	100

RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.035133361816	4197.11962890625	1.03
111.032066345215	2933.20043945312	0.72
111.03865814209	19436.671875	4.75
120.031585693359	3442.69409179688	0.84
120.038940429688	10890.13671875	2.66
131.267166137695	2650.74243164062	0.65
138.049896240234	408864.25	100

RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
111.032066345215	4279.24560546875	0.77
111.038848876953	24677.09765625	4.42
120.038902282715	18950.03125	3.39
137.396865844727	3584.59228515625	0.64
138.05012512207	558628.8125	100

RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848	2408.8056640625	0.09
114.089195251465	280537.40625	10.59
140.068115234375	2649786.75	100
143.032638549805	2735.88037109375	0.1

RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
114.089164733887	856653.625	10.81
140.068130493164	7923872	100

RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.021820068359	11993.6435546875	1
101.070411682129	2306.69653320312	0.19
102.055847167969	2466.92114257812	0.21
108.055770874023	9930.2236328125	0.83
118.065433502197	12587.3408203125	1.05
125.844314575195	2225.98388671875	0.19
128.070991516113	7382.12426757812	0.62
130.04956817627	23307.3033447266	1.95
130.086532592773	3415.60205078125	0.29
146.028610229492	10309.349609375	0.86
146.059936523438	9525.1728515625	0.8
146.117546081543	1193844	100
147.075866699219	2905.49487304688	0.24
150.785629272461	2500.5302734375	0.21

RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
100.021903991699	25367.83984375	0.29
108.055786132812	12792.4772949219	0.15
112.465751647949	20960.951171875	0.24
114.566963195801	2266.10009765625	0.03
115.129852294922	2413.13818359375	0.03
118.06534576416	21870.080078125	0.25
128.070281982422	32862.80078125	0.37
130.049789428711	2536.23486328125	0.03
144.766357421875	23252.271484375	0.27
146.028137207031	3722.75390625	0.04
146.059906005859	12109.3056640625	0.14
146.117530822754	8768827.90625	100

RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
101.071262359619	3886.935546875	0.12
102.047164916992	3041.80541992188	0.09
102.05525970459	4850.5537109375	0.15
103.048835754395	5009.00244140625	0.15
103.054618835449	213717.8203125	6.4
119.049327850342	3338372.375	100
120.011581420898	2644.65014648438	0.08
123.77320098877	3188.40380859375	0.1
129.069915771484	3654.64453125	0.11
130.049987792969	62174.435546875	1.86
130.086250305176	102116.14453125	3.06
131.550384521484	3396.27563476562	0.1
136.545654296875	2581.0390625	0.08
147.043960571289	965761.59375	28.93
147.112770080566	13741.1342773438	0.41
160.075386047363	7738.67065429688	0.23

RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.071437835693	3147.69982910156	0.1
102.055274963379	3918.08203125	0.12
103.054634094238	204152.4375	6.38
112.236755371094	2519.7568359375	0.08
119.049350738525	3199771.75	100
120.011337280273	3365.046875	0.11
124.979553222656	2343.61987304688	0.07
126.545722961426	2381.10522460938	0.07
129.070236206055	3304.68249511719	0.1
129.10237121582	3090.92822265625	0.1
130.05004119873	72739.57421875	2.27
130.076995849609	5364.62841796875	0.17
130.086288452148	88327.84375	2.76
147.043998718262	881235.84375	27.54
147.079299926758	12881.609375	0.4
147.080383300781	14796.041015625	0.46
147.112525939941	5690.29125976562	0.18
152.669158935547	2885.892578125	0.09
160.076179504395	3540.6630859375	0.11

RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
102.001251220703	418360.65625	27.27
102.037628173828	26940.125	1.76
102.055305480957	31787.623046875	2.07
102.902954101562	2297.19018554688	0.15
103.082748413086	2655.95483398438	0.17
120.011619567871	1534089.125	100
122.01634979248	2559.43994140625	0.17
130.050140380859	17183.017578125	1.12
130.085998535156	4824.86083984375	0.31
131.052658081055	3329.10791015625	0.22
131.089935302734	3828.04296875	0.25
133.019241333008	31002.017578125	2.02
134.02668762207	3603.13940429688	0.23
148.042633056641	1333085.75	86.9
160.701766967773	2493.13793945312	0.16

RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.00122833252	571447.9375	28.8
102.037757873535	37633.34765625	1.9
102.055305480957	19940.044921875	1.01
120.011611938477	1984001.875	100
130.050033569336	15060.462890625	0.76
130.086196899414	5560.50439453125	0.28
131.053466796875	4939.97802734375	0.25
131.089218139648	4804.13818359375	0.24
133.019287109375	34545.609375	1.74
134.027465820312	5199.03125	0.26
148.042617797852	1724357.375	86.91
157.48600769043	2885.98486328125	0.15

RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.016586303711	38437.609375	1.57
109.031661987305	21351.47265625	0.87
111.011131286621	2452703.75	100
112.343109130859	2894.3193359375	0.12
113.015518188477	4849.234375	0.2
115.005714416504	3792.97241210938	0.15
116.98600769043	54908.22265625	2.24
120.011344909668	270582.1875	11.03
121.015243530273	3457.28002929688	0.14
121.028663635254	77434.7109375	3.16
121.038375854492	5408.986328125	0.22
125.026588439941	18016.30859375	0.73
129.021530151367	75003.7578125	3.06
131.049423217773	11337.5048828125	0.46
132.047546386719	5366.337890625	0.22
134.02685546875	160140.59375	6.53
134.996459960938	50629.9765625	2.06
140.00178527832	6121.4052734375	0.25
149.026306152344	1669850.25	68.08
152.037475585938	25918.962890625	1.06
153.007186889648	12562.2216796875	0.51
158.012786865234	17251.59375	0.7

RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.0166015625	32986.94921875	1.39
109.032051086426	26353.259765625	1.11
110.097152709961	2624.76928710938	0.11
111.011177062988	2377988.25	100
113.015480041504	5828.708984375	0.25
116.986236572266	54954.22265625	2.31
120.01139831543	238866.125	10.04
121.015419006348	4123.71875	0.17
121.028648376465	78656.65625	3.31
121.03840637207	5238.35595703125	0.22
121.065780639648	3160.08813476562	0.13
125.026496887207	18683.44921875	0.79
129.021499633789	78875.828125	3.32
131.049285888672	3986.47094726562	0.17
134.026901245117	148034.796875	6.23
134.996490478516	57903.265625	2.43
136.622482299805	2669.64990234375	0.11
140.001846313477	5695.8232421875	0.24
149.026336669922	1653409.625	69.53
152.037338256836	21732.1015625	0.91
153.007202148438	10810.724609375	0.45
158.012619018555	19154.71875	0.81

RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.579109191895	20766.212890625	0.29
102.055431365967	2102817.74414062	29.74
103.99649810791	3555.7119140625	0.05
104.053279876709	7070166.28125	100
105.000991821289	131116.5625	1.85
105.037223815918	266003.90625	3.76
122.007637023926	16069.3701171875	0.23
122.059936523438	4208.95556640625	0.06
133.031852722168	4773374.58984375	67.51
143.242492675781	2529.74877929688	0.04
150.026901245117	18927.78125	0.27
150.038436889648	53040.2255859375	0.75
150.058174133301	855957.834960938	12.11
150.09162902832	3476.15454101562	0.05
150.112930297852	3834.1953125	0.05
150.127395629883	4024.62670898438	0.06
155.097625732422	22783.2734375	0.32

RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.055393218994	2337654.50390625	28.72
103.997314453125	2148.16162109375	0.03
104.053230285645	8140050.40625	100
105.000915527344	196574.15625	2.41
105.03719329834	273244.0625	3.36
106.336433410645	2694.6591796875	0.03
115.794555664062	2042.23522949219	0.03
117.98902130127	2109.99584960938	0.03
122.007164001465	12221.623046875	0.15
124.446136474609	1894.35131835938	0.02
133.031875610352	5445343.41015625	66.9
137.41633605957	30549.828125	0.38
150.027542114258	16453.501953125	0.2
150.038208007812	13264.7509765625	0.16
150.058059692383	994071.249511719	12.21
150.090744018555	4340.6669921875	0.05
150.112060546875	5071.3125	0.06
150.128646850586	2830.20849609375	0.03

RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
100.120269775391	2219.037109375	0.05
107.085754394531	12394.3017578125	0.28
108.01936340332	17292.517578125	0.39
108.443885803223	2329.408203125	0.05
109.10099029541	3362.6435546875	0.08
110.035255432129	1259099.125	28.25
111.044418334961	11947.40625	0.27
111.080368041992	2874.97290039062	0.06
113.00806427002	19917.9453125	0.45
114.882606506348	2383.2900390625	0.05
115.012451171875	20400.2109375	0.46
116.986083984375	5402.39453125	0.12
121.812217712402	11519.919921875	0.26
125.071716308594	3712.6376953125	0.08
128.045692443848	235775.19140625	5.29
134.996383666992	5005.0556640625	0.11
135.030319213867	41715.8624267578	0.94
135.080642700195	3373.82641601562	0.08
135.117233276367	3593.927734375	0.08
135.805206298828	11823.5634765625	0.27
136.014190673828	2004125.546875	44.96
137.058334350586	2331.7724609375	0.05
140.413299560547	2165.29467773438	0.05
146.555084228516	2194.45166015625	0.05
148.740234375	2312.7158203125	0.05
153.040710449219	4457245.875	100
153.090744018555	15144.04296875	0.34
153.127243041992	12641.9697265625	0.28
154.024688720703	1908936.8125	42.83
158.011642456055	3504.88745117188	0.08
168.04069519043	26535.353515625	0.6

RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
107.08570098877	6882.98583984375	0.3
108.01944732666	4910.62548828125	0.22
110.035224914551	821798	36.3
116.986141204834	8859.70532226562	0.39
125.060371398926	3947.40478515625	0.17
128.04557800293	186179.359375	8.22
134.996376037598	11100.2182617188	0.49
135.030151367188	10761.2744140625	0.48
136.01416015625	548141.125	24.21
153.04069519043	2264089.75	100
153.127418518066	11725.7854003906	0.52
154.024642944336	1115687.625	49.28

RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.071613311768	231401.40625	50.67
111.068412780762	74264.7734375	16.26
111.074989318848	456690.28125	100
130.062957763672	212641.395141602	46.56
139.111877441406	3248.52099609375	0.71
157.080718994141	81711.703125	17.89
157.097686767578	8786.46240234375	1.92

RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
110.071636199951	235131.21875	47.69
111.068435668945	76372.7890625	15.49
111.075004577637	493008.875	100
121.10139465332	2579.52172851562	0.52
139.086585998535	11337.1794433594	2.3
157.080718994141	79274.4609375	16.08

RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.091850280762	34783.19921875	10.7
107.244758605957	2121.91967773438	0.65
110.07160949707	3791.80151367188	1.17
112.087249755859	158544.46875	48.75
113.071388244629	4898.7001953125	1.51
115.08674621582	2881.50634765625	0.89
116.07105255127	45644.90234375	14.04
141.065841674805	12014.9599609375	3.69
158.092422485352	325199.53125	100
158.153823852539	69871.78125	21.49
159.077056884766	3031.5615234375	0.93

RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
102.091728210449	38012.30078125	14
110.071365356445	5420.17724609375	2
112.079177856445	4014.5673828125	1.48
112.087257385254	113204.078125	41.71
116.070816040039	34744.171875	12.8
131.929992675781	2230.50756835938	0.82
141.065704345703	4895.40673828125	1.8
154.506774902344	2119.57861328125	0.78
158.092391967773	271429.09375	100
158.154037475586	81701.859375	30.1
158.583435058594	2426.4375	0.89
159.076904296875	3193.85131835938	1.18
159.090621948242	2369.67138671875	0.87

RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
113.554153442383	2184.888671875	0.2
164.930191040039	1087757.25	100
165.09033203125	2780.28442382812	0.26

RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
140.266235351562	2726.23486328125	0.26
164.930282592773	1068471.625	100

RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
103.047622680664	7486.65576171875	0.25
103.054714202881	125062.22265625	4.19
105.044769287109	26794.7265625	0.9
107.049537658691	6146.01904296875	0.21
109.065135955811	90303.703125	3.02
110.195671081543	2245.8408203125	0.08
112.572219848633	2393.64599609375	0.08
119.049381256104	1338917.828125	44.84
119.961051940918	2566.78955078125	0.09
120.056350708008	3493.94995117188	0.12
120.808494567871	3175.38256835938	0.11
121.065071105957	72480.0131835938	2.43
123.044235229492	2986295.25	100
135.623550415039	2902.09716796875	0.1
137.049652099609	5130.408203125	0.17
137.059593200684	62643.9838867188	2.1
137.0966796875	2327.9169921875	0.08
147.043991088867	568027.22265625	19.02
164.070602416992	15849.2646484375	0.53
165.054588317871	150700.666015625	5.05
165.091033935547	3725.4970703125	0.12

RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.539291381836	3935.75927734375	0.04
103.054618835449	417247.46875	4.08
105.044906616211	40683.4765625	0.4
107.049537658691	10046.58203125	0.1
109.065093994141	317792.625	3.11
118.064872741699	5888.3603515625	0.06
119.049331665039	4706528.5	46.06
120.057350158691	6141.52197265625	0.06
121.064956665039	244430.125	2.39
123.044151306152	10217871	100
137.0595703125	230678.90625	2.26
137.070190429688	8523.322265625	0.08
147.043930053711	1982656.25	19.4
160.074890136719	7089.93896484375	0.07
164.070022583008	30664.130859375	0.3
165.054534912109	567130.625	5.55

RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
107.060668945312	13947.8642578125	0.27
109.076377868652	875055.4375	16.84
124.087074279785	5196432	100
125.07105255127	98465.453125	1.89
126.102600097656	31464.376953125	0.61
153.064628601074	7258.8037109375	0.14
153.075119018555	9385.91162109375	0.18
170.092407226562	1208969.5	23.27

RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
107.060707092285	15373.5869140625	0.26
109.07633972168	978256.6875	16.52
124.087051391602	5920406.5	100
125.071044921875	102709.859375	1.73
126.1025390625	21559.130859375	0.36
152.082084655762	6166.54272460938	0.1
153.065475463867	16002.173828125	0.27
170.092330932617	1292886.25	21.84

RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042701721191	18699.494140625	1.23
132.053298950195	6451.77587890625	0.42
133.037292480469	317993.375	20.91
134.069046020508	18599.423828125	1.22
139.946014404297	3551.38818359375	0.23
160.047637939453	14908.2802734375	0.98
161.032012939453	5340.20654296875	0.35
178.058624267578	1521016.25	100

RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042724609375	14917.9775390625	0.99
119.994201660156	3506.71118164062	0.23
133.037322998047	331483.9375	22.1
134.069076538086	17777.802734375	1.19
160.048583984375	23262.9453125	1.55
161.032791137695	5786.8955078125	0.39
178.058654785156	1500183.125	100
182.990447998047	3695.43188476562	0.25

RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054737091064	89136.0625	1.38
107.049491882324	74543.10546875	1.15
109.065074920654	71908.650390625	1.11
118.065311431885	85867.380859375	1.33
119.049350738525	2806263.375	43.36
121.064926147461	103105.48046875	1.59
123.044208526611	3910435.375	60.42
136.075576782227	6472187.5	100
137.059684753418	38162.0966796875	0.59
147.043930053711	1345759.5625	20.79
165.054565429688	2610728.125	40.34
182.081016540527	250897.15625	3.88

RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054626464844	137720.703125	2.02
107.049423217773	96081.14453125	1.41
109.065078735352	102238.60546875	1.5
118.065242767334	114341.31640625	1.68
119.049385070801	2422319.75	35.56
121.064929962158	137223.59765625	2.01
123.044235229492	5523662.125	81.08
136.075714111328	6812675	100
137.059692382812	70678.93359375	1.04
147.043983459473	1979512.625	29.06
165.054588317871	3915205.25	57.47
182.081062316895	362055.0546875	5.31

RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
115.086784362793	8240.8359375	2.82
116.070785522461	66374.9765625	22.72
118.086532592773	292157.0625	100
130.086364746094	7183.04931640625	2.46
143.118041992188	74548.171875	25.52
144.112991333008	34779.625	11.9
158.09309387207	4647.126953125	1.59
172.108306884766	6683.4912109375	2.29
183.845306396484	3709.67822265625	1.27
189.123382568359	82376.6484375	28.2
189.135848999023	52375.484375	17.93

RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
115.08699798584	16498.677734375	14.45
116.070922851562	114139.1640625	100
118.086608886719	16398.6328125	14.37
129.102462768555	14589.509765625	12.78
130.086517333984	25180.728515625	22.06
133.097732543945	11934.60546875	10.46
143.117904663086	10899.03515625	9.55
144.113189697266	43067.1015625	37.73
158.092788696289	16470.595703125	14.43
172.108413696289	12440.703125	10.9
189.122100830078	29789.7734375	26.1
189.136917114258	98533.8515625	86.33
189.159866333008	3757.07299804688	3.29
207.453216552734	2729.31713867188	2.39

RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691	6061.30029296875	0.19
111.853385925293	4386.8701171875	0.14
115.874839782715	4441.072265625	0.14
116.986557006836	4422.6650390625	0.14
120.003273010254	7490.83056640625	0.23
120.065788269043	36437.609375	1.13
130.024032592773	6415.89990234375	0.2
133.80451965332	5088.212890625	0.16
173.029708862305	610622	18.98
191.040267944336	3217774.75	100
191.076446533203	999525	31.06

RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691	3442.68041992188	4.92
104.053359985352	70038.1953125	100
133.031921386719	29066.0625	41.5
144.065444946289	54286.5	77.51
146.063888549805	4671.99365234375	6.67
150.05842590332	24492.08984375	34.97
171.473907470703	2700.43920898438	3.86
181.562118530273	2402.322265625	3.43
193.007995605469	2239.99389648438	3.2

RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
103.315864562988	2078.95581054688	54.54
158.081451416016	3618.328125	94.92
194.032531738281	3812.11279296875	100

RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
125.504974365234	2372.77172851562	68.39
141.887588500977	2384.751953125	68.73
146.027267456055	2972.51196289062	85.68
158.080490112305	2836.72119140625	81.76
194.032562255859	3469.51000976562	100

RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
117.042617797852	6342.0810546875	0.31
117.987678527832	68211.828125	3.37
127.032531738281	20582.015625	1.02
132.053359985352	35976.1640625	1.77
140.995040893555	30093.7421875	1.48
142.598937988281	2839.74487304688	0.14
146.361755371094	2998.41796875	0.15
154.035003662109	13444.572265625	0.66
155.018844604492	3944.63305664062	0.19
182.029312133789	6210.8779296875	0.31
183.013916015625	4510.1396484375	0.22
200.040573120117	2027070.25	100
207.421112060547	3210.24487304688	0.16

RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
112.010238647461	2995.43188476562	0.14
117.042633056641	5056.5439453125	0.24
117.987663269043	71179.4375	3.38
123.095741271973	2928.32397460938	0.14
127.032501220703	4841.11767578125	0.23
132.053314208984	40222.88671875	1.91
140.045013427734	2847.90087890625	0.14
140.994918823242	43853.734375	2.08
154.035140991211	12319.0732421875	0.58
182.029663085938	4039.810546875	0.19
183.013336181641	3542.32104492188	0.17
200.040573120117	2105842.25	100

RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.071155548096	20653.5434570312	5.02
119.019195556641	2770.42236328125	0.67
125.07137298584	5385.11376953125	1.31
130.085556030273	6449.21875	1.57
132.101974487305	411630.5	100
138.387115478516	2774.31958007812	0.67
140.106964111328	22111.2734375	5.37
157.133964538574	51208.9997558594	12.44
158.128875732422	15111.2236328125	3.67
161.096771240234	6781.66259765625	1.65
170.445693969727	5899.7978515625	1.43
185.7109375	6658.5439453125	1.62
203.111068725586	10820.138671875	2.63
203.120208740234	7331.47412109375	1.78
203.138000488281	101691.2578125	24.7
203.139312744141	47779.91796875	11.61
203.152862548828	19752.5390625	4.8
204.817932128906	6029.38134765625	1.46

RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
116.07096862793	14099.0009765625	6.95
132.102005004883	202760.515625	100
157.133499145508	13804.431640625	6.81
161.095993041992	10988.53515625	5.42
203.152351379395	9337.64099121094	4.61

RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.039367675781	4378.82373046875	0.71
116.070835113525	52000.734375	8.43
117.074249267578	73425.046875	11.9
126.054992675781	54120.14453125	8.77
138.054794311523	57503.59765625	9.32
144.065551757812	16610.201171875	2.69
144.101837158203	81904.890625	13.28
145.049530029297	242301.34375	39.28
162.07600402832	4448.66784667969	0.72
204.122970581055	616905.6875	100

RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101.024070739746	2549.65844726562	0.05
103.039604187012	44728.91015625	0.93
103.384941101074	28550.306640625	0.6
109.028610229492	9569.9111328125	0.2
110.023971557617	2709.85107421875	0.06
113.250282287598	26210.8046875	0.55
117.074279785156	42779.11328125	0.89
124.08716583252	16795.25390625	0.35
125.880447387695	2691.83837890625	0.06
126.055160522461	86498.7734375	1.8
127.039108276367	3200.34375	0.07
129.07829284668	98631.4765625	2.06
138.054977416992	177051.46875	3.69
144.065414428711	56831.3046875	1.19
144.090408325195	25124.802734375	0.52
144.101791381836	690809.51953125	14.41
145.037979125977	4413.583984375	0.09
145.04948425293	2107272.54296875	43.97
145.060363769531	5262.61083984375	0.11
168.065170288086	16167.7177734375	0.34
173.963897705078	26845.693359375	0.56
186.075775146484	5275.0185546875	0.11
186.56770324707	2513.05346679688	0.05
204.122985839844	4792410.6953125	100

RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223	14664.9248046875	10.68
104.992233276367	2625.12451171875	1.91
120.00316619873	3167.53002929688	2.31
120.065727233887	39810.953125	28.98
125.714157104492	2278.95581054688	1.66
125.770439147949	2413.32568359375	1.76
130.049896240234	9405.2138671875	6.85
145.133407592773	2169.822265625	1.58
146.981994628906	18833.076171875	13.71
147.985076904297	12737.52734375	9.27
149.018768310547	3681.16088867188	2.68
169.94026184082	2372.8515625	1.73
177.024551391602	9060.5927734375	6.6
189.087188720703	11364.271484375	8.27
207.014282226562	137352.125	100
207.034118652344	5699.5263671875	4.15
207.052230834961	15843.6455078125	11.54
207.098617553711	2919.48852539062	2.13
207.174377441406	3961.92211914062	2.88

RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828	18210.814453125	0.48
112.021865844727	105520.359375	2.8
112.029098510742	4534.3564453125	0.12
127.032608032227	3771385.25	100
129.048873901367	9994.1298828125	0.26
137.094848632812	40517.13671875	1.07
139.032440185547	14027.0390625	0.37
141.000549316406	32761.166015625	0.87
141.048263549805	10484.16796875	0.28
158.02702331543	16497.7265625	0.44
170.074661254883	55442.0390625	1.47
197.064270019531	5371.8564453125	0.14
197.093124389648	3679.029296875	0.1
214.064468383789	307880.84375	8.16

RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
159.066215515137	3238.22875976562	37.5
218.138641357422	8636.0166015625	100

RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
129.054916381836	3304.31335449219	22.97
218.138702392578	14387.341796875	100

RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
117.065925598145	4331.37890625	0.21
119.085418701172	4587.7412109375	0.23
121.101333618164	5698.80517578125	0.28
126.091384887695	16064.4111328125	0.79
128.107162475586	102154.1328125	5.05
132.101928710938	2022611.75	100
133.101196289062	5687.90185546875	0.28
155.117919921875	24920.931640625	1.23
161.132385253906	6279.27978515625	0.31
172.096343994141	31113.580078125	1.54
173.128372192383	895054.375	44.25
180.904510498047	3674.49365234375	0.18
201.123245239258	130626.78125	6.46
202.754135131836	3789.76586914062	0.19
203.142944335938	95550.71875	4.72
219.133941650391	199327.734375	9.85
219.174087524414	297299.6875	14.7

RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
105.063270568848	4203.001953125	0.18
110.096893310547	4522.54443359375	0.19
112.11270904541	5338.60205078125	0.23
116.986259460449	5649.759765625	0.24
117.06591796875	4515.78662109375	0.19
126.091438293457	20249.6015625	0.86
128.107208251953	120659.59375	5.12
132.101974487305	2357033.25	100
133.10124206543	5141.18505859375	0.22
155.117614746094	24253.45703125	1.03
172.097229003906	28655.04296875	1.22
173.128463745117	1074516.375	45.59
201.123107910156	142628.015625	6.05
203.142913818359	105523.640625	4.48
219.134048461914	212437.609375	9.01
219.174209594727	327119.375	13.88
222.249847412109	3721.74389648438	0.16

RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
109.063865661621	3976.69848632812	0.09
110.071586608887	4306134.625	100
111.055419921875	13536.3588867188	0.31
112.087211608887	31349.716796875	0.73
114.961769104004	4038.513671875	0.09
116.070880889893	101813.242431641	2.36
120.884796142578	3409.80908203125	0.08
122.071449279785	621572.703125	14.43
124.086822509766	5438.34350585938	0.13
128.031753540039	50135.078125	1.16
134.071258544922	4929.89697265625	0.11
136.087051391602	30083.8427734375	0.7
138.06615447998	42256.64453125	0.98
146.071067810059	72860.27734375	1.69
148.086685180664	7030.39697265625	0.16
150.785430908203	5283.994140625	0.12
152.081825256348	210087.75	4.88
156.076751708984	1795464.875	41.7
159.049118041992	4586.6982421875	0.11
163.965179443359	4605.9501953125	0.11
164.081802368164	558786.484375	12.98
166.097290039062	5532.03466796875	0.13
180.076728820801	166122.7578125	3.86
181.1083984375	386895.203125	8.98
182.090789794922	6439.70166015625	0.15
185.092193603516	23619.828125	0.55
185.227569580078	5673.0751953125	0.13
192.076904296875	94410.91015625	2.19
198.087135314941	52485.2265625	1.22
198.869476318359	3270.02294921875	0.08
209.103057861328	75399.5703125	1.75
209.10546875	52783.671875	1.23
210.087188720703	759868.3125	17.65
224.923370361328	3780.64306640625	0.09
227.097503662109	23334.078125	0.54
227.113647460938	218042	5.06
227.117202758789	104483.0078125	2.43

RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
109.063323974609	4221.65771484375	0.09
110.071586608887	4907007.625	100
111.055290222168	20111.91796875	0.41
112.08727645874	31863.1630859375	0.65
116.062522888184	5434.8310546875	0.11
116.070919036865	115828.205078125	2.36
122.071472167969	714507.40625	14.56
124.086753845215	4588.31640625	0.09
128.032089233398	74231.078125	1.51
136.086883544922	42053.5888671875	0.86
138.06615447998	44104.2685546875	0.9
139.050079345703	7219.65087890625	0.15
139.05094909668	6357.27099609375	0.13
145.14469909668	3823.6279296875	0.08
146.07103729248	82355.41015625	1.68
147.054962158203	5208.69189453125	0.11
148.087280273438	6229.13134765625	0.13
152.081748962402	239232.28125	4.88
153.128067016602	3270.22680664062	0.07
154.060882568359	5990.9248046875	0.12
156.076759338379	2007945.6875	40.92
164.081802368164	633322.046875	12.91
164.141479492188	5804.94580078125	0.12
166.061492919922	7163.70751953125	0.15
166.096435546875	3583.4150390625	0.07
166.097686767578	10044.3232421875	0.2
178.063537597656	5560.33203125	0.11
180.076629638672	176944.71875	3.61
181.108428955078	455760.46875	9.29
182.092300415039	18926.6875	0.39
185.092254638672	33003.75390625	0.67
192.076805114746	116264.359375	2.37
198.086982727051	67567.3984375	1.38
198.102767944336	5951.31640625	0.12
209.103179931641	67038.6328125	1.37
209.104507446289	41406.42578125	0.84
210.087196350098	814492.96875	16.6
227.113571166992	237832.515625	4.85
227.117202758789	149649.421875	3.05

RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
114.055233001709	73183.349609375	6.61
114.091724395752	26766.3896484375	2.42
116.070861816406	18596.2734375	1.68
118.086528778076	91277.423828125	8.24
124.07585144043	69204.625	6.25
126.091472625732	14020.0766601562	1.27
138.091316223145	16997.80859375	1.54
142.086227416992	600968.9375	54.28
170.081062316895	40555.919921875	3.66
183.112739562988	113964.578125	10.29
229.15461730957	1107156.0546875	100

RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
114.055229187012	60647.390625	5.08
114.091598510742	41155.61328125	3.45
116.07075881958	25772.126953125	2.16
118.08646774292	110920.234375	9.28
124.075756072998	114449.3984375	9.58
126.09156036377	17345.4731445312	1.45
138.091049194336	16867.7497558594	1.41
142.08625793457	654026.6875	54.75
155.118011474609	11454.3654785156	0.96
170.080909729004	44685.794921875	3.74
183.11270904541	141906.015625	11.88
229.154541015625	1194618.0703125	100

RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
100.23999786377	2375.47680664062	3.67
134.948608398438	2629.12426757812	4.06
144.102401733398	5664.46728515625	8.75
155.723358154297	2731.0634765625	4.22
157.907409667969	2933.0439453125	4.53
166.047592163086	15541.818359375	24.02
170.705688476562	2597.7197265625	4.01
171.065200805664	47139.09375	72.85
175.505096435547	2865.88891601562	4.43
175.522003173828	2354.20971679688	3.64
184.334548950195	2978.513671875	4.6
224.660781860352	2611.29052734375	4.04
230.048034667969	3023.58984375	4.67
230.074829101562	3314.45288085938	5.12
230.138198852539	64708.8984375	100
230.157638549805	8235.0732421875	12.73
252.623626708984	2589.5390625	4

RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
103.442092895508	2566.20703125	3.91
118.637107849121	2638.11669921875	4.02
133.330627441406	2652.22534179688	4.05
139.023971557617	2837.33520507812	4.33
144.102294921875	13455.767578125	20.53
154.53678894043	2769.9482421875	4.23
166.047912597656	9638.998046875	14.7
167.984619140625	2446.177734375	3.73
170.596984863281	2782.6201171875	4.24
171.064888000488	53719.361328125	81.95
198.879165649414	3006.13061523438	4.59
199.904586791992	2728.13745117188	4.16
204.917419433594	2715.51708984375	4.14
230.046417236328	4664.95068359375	7.12
230.138244628906	65551.83984375	100
230.155090332031	8631.9453125	13.17

RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
111.466903686523	3197.19702148438	13.95
116.07112121582	3271.9736328125	14.27
118.086364746094	22924.626953125	100
132.357925415039	2541.77392578125	11.09
179.655456542969	2593.84716796875	11.31
185.16487121582	4451.75	19.42
231.170959472656	13349.1865234375	58.23

RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
116.427024841309	2544.30590820312	8.85
118.086326599121	28757.314453125	100
134.190277099609	2779.22607421875	9.66
185.16487121582	11899.6162109375	41.38
231.170867919922	12690.720703125	44.13
242.216293334961	3109.39599609375	10.81

RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
101.071445465088	51549.6220703125	22.16
102.055347442627	66484.62109375	28.58
120.065692901611	232610.4609375	100
130.049911499023	48948.583984375	21.04
132.102035522461	32436.919921875	13.94
142.122718811035	30997.4084472656	13.33
152.106994628906	4649.77038574219	2
187.144264221191	187231.80078125	80.49
215.139007568359	48739.20703125	20.95
233.149719238281	36277.1650390625	15.6

RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.055397033691	51696.87890625	22.8
120.065738677979	226702.9609375	100
130.049781799316	45556.30859375	20.1
132.101943969727	27032.3515625	11.92
142.122772216797	8058.5205078125	3.55
187.14395904541	12489.4829101562	5.51
215.139099121094	40721.81640625	17.96
233.149711608887	37191.212890625	16.41

RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
104.992713928223	340494.65625	100
134.018981933594	6148.11669921875	1.81
162.950485229492	3323.24096679688	0.98
164.879348754883	2862.37036132812	0.84
171.35090637207	2969.00439453125	0.87
186.895538330078	3287.81958007812	0.97
186.911956787109	77847.96875	22.86
186.995681762695	4629.24658203125	1.36
204.922775268555	61411.63671875	18.04
216.667694091797	2451.92456054688	0.72

RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
104.992698669434	416298.96875	100
104.999923706055	7185.41552734375	1.73
134.019241333008	22449.341796875	5.39
146.019165039062	4753.09130859375	1.14
162.95100402832	3315.03491210938	0.8
183.394256591797	2706.86157226562	0.65
186.912048339844	68123.859375	16.36
186.99592590332	4615.99462890625	1.11
204.922622680664	49536.19921875	11.9

RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.847290039062	7233.47998046875	0.33
103.039291381836	12718.3603515625	0.58
113.034873962402	2177657.75	100
115.039009094238	51866.30859375	2.38
127.821929931641	6439.4697265625	0.3
133.049758911133	79959.2890625	3.67
183.691345214844	6732.88623046875	0.31
245.160766601562	16266.2109375	0.75

RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
103.039436340332	8101.8408203125	0.42
113.034912109375	1941275.5	100
115.039443969727	48567.2734375	2.5
133.049758911133	52039.21875	2.68
137.333404541016	5343.7626953125	0.28
149.172576904297	5415.865234375	0.28
158.082015991211	5685.69775390625	0.29
245.160354614258	20578.3828125	1.06
269.657653808594	5373.13623046875	0.28

RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
100.075866699219	14307.3046875	1.48
101.071304321289	77612.53125	8.03
101.107765197754	13628.1044921875	1.41
102.055305480957	13994.3603515625	1.45
111.054954528809	3121.79370117188	0.32
112.087295532227	36104.33984375	3.74
116.070602416992	5924.2724609375	0.61
117.102523803711	32440.0546875	3.36
118.086433410645	58407.17578125	6.04
129.102493286133	109578.2734375	11.34
129.113220214844	14699.2412109375	1.52
130.049942016602	930876.8125	96.3
130.086334228516	158307.53125	16.38
137.720031738281	2940.19921875	0.3
138.091659545898	2857.93823242188	0.3
138.102661132812	12444.765625	1.29
147.076354980469	966629.375	100
147.112716674805	187215.6875	19.37
158.09211730957	3689.1044921875	0.38
162.474563598633	2948.10424804688	0.3
171.075454711914	5850.251953125	0.61
172.887664794922	3349.94604492188	0.35
173.957077026367	3202.59350585938	0.33
175.118850708008	4633.72509765625	0.48
175.700073242188	2696.47802734375	0.28
182.128219604492	12645.0830078125	1.31
183.112380981445	35901.765625	3.71
184.344192504883	2776.12524414062	0.29
194.080612182617	4284.95703125	0.44
196.987716674805	2927.38989257812	0.3
200.047790527344	22924.576171875	2.37
211.107360839844	5091.181640625	0.53
228.134506225586	30204.845703125	3.12
228.170013427734	5492.08544921875	0.57
229.117797851562	21251.548828125	2.2
229.153762817383	7065.13134765625	0.73
246.055068969727	24465.38671875	2.53
246.142868041992	33020.84375	3.42
246.180923461914	44765.84375	4.63

RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
100.076126098633	13507.232421875	1.34
101.071449279785	79448.5546875	7.91
101.10791015625	12414.9365234375	1.24
102.055488586426	7000.93603515625	0.7
105.111312866211	3550.4013671875	0.35
111.055686950684	4715.681640625	0.47
112.087326049805	31429.337890625	3.13
116.071029663086	5825.57421875	0.58
117.074378967285	4742.4384765625	0.47
117.10237121582	36997.4921875	3.68
118.086387634277	61979.0078125	6.17
127.533218383789	3126.70092773438	0.31
129.102493286133	119557.765625	11.9
129.113388061523	17992.248046875	1.79
130.049987792969	894460.25	89
130.086349487305	163269.09375	16.25
130.096298217773	5541.70068359375	0.55
138.091659545898	4977.36181640625	0.5
138.102569580078	10837.1796875	1.08
144.558670043945	3019.34936523438	0.3
147.076416015625	1005005	100
147.112762451172	190010.625	18.91
156.300552368164	3563.12890625	0.35
158.09245300293	3216.63720703125	0.32
171.076248168945	3413.69702148438	0.34
177.550689697266	3003.36254882812	0.3
183.11262512207	28672.052734375	2.85
190.794464111328	3111.716796875	0.31
194.081283569336	3054.80810546875	0.3
200.048919677734	17289.095703125	1.72
211.143585205078	4624.5439453125	0.46
214.018432617188	2903.59130859375	0.29
228.133575439453	33692.7421875	3.35
229.118698120117	35895.65234375	3.57
229.154357910156	6166.2578125	0.61
246.05500793457	10908.7216796875	1.09
246.14274597168	40747.77734375	4.05
246.180313110352	44600.65625	4.44
246.202621459961	5074.580078125	0.5
262.875	3137.12841796875	0.31

RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
138.091659545898	13378.8500976562	21.8
183.112693786621	61367.470703125	100
229.118995666504	14858.046875	24.21
247.129051208496	17786.4794921875	28.98

RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
155.117858886719	15192.2561035156	20.49
183.112770080566	74141.34765625	100
229.11840057373	15723.8720703125	21.21
247.128791809082	21589.623046875	29.12

RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.417434692383	3012.53979492188	0.25
110.071434020996	52747.71484375	4.38
112.03719329834	1204596.875	100
112.310897827148	3575.49780273438	0.3
120.003074645996	4209.83837890625	0.35
120.065299987793	4691.2216796875	0.39
125.015129089355	3768.94604492188	0.31
130.047882080078	4939.74560546875	0.41
132.053253173828	159884.984375	13.27
133.03694152832	28776.453125	2.39
147.712509155273	3520.52807617188	0.29
153.063125610352	8966.9013671875	0.74
155.546905517578	4072.21923828125	0.34
157.506332397461	3476.060546875	0.29
160.048065185547	216563.09375	17.98
173.02961730957	17807.7265625	1.48
178.05859375	386586.875	32.09
187.09553527832	13148.18359375	1.09
191.040130615234	161698.859375	13.42
191.058059692383	6976.28173828125	0.58
191.076446533203	57719.375	4.79
193.122222900391	8479.275390625	0.7
201.073806762695	8188.94873046875	0.68
203.09098815918	35861.9765625	2.98
232.06901550293	202170.046875	16.78
249.095581054688	864044.125	71.73
256.981597900391	3960.87768554688	0.33

RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
102.05534362793	5758.3828125	0.61
110.071769714355	39500.23828125	4.2
112.037246704102	940339.1875	100
120.003524780273	6103.93701171875	0.65
120.065902709961	10654.81640625	1.13
130.049179077148	4996.4912109375	0.53
132.053283691406	119280.65625	12.68
133.037567138672	29320.185546875	3.12
134.018768310547	11701.443359375	1.24
153.063461303711	15509.638671875	1.65
160.048049926758	171535.25	18.24
173.029846191406	18237.09375	1.94
177.075286865234	3303.73095703125	0.35
178.058670043945	303257.25	32.25
180.905288696289	3644.25463867188	0.39
187.095825195312	6590.21435546875	0.7
191.040252685547	270489.15625	28.77
191.07649230957	83460.109375	8.88
193.122436523438	4344.080078125	0.46
196.547912597656	3137.29174804688	0.33
201.074554443359	5955.5576171875	0.63
203.089859008789	23535.162109375	2.5
232.069076538086	151738.125	16.14
249.095672607422	689680.875	73.34

RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.091743469238	2954.37670898438	3.89
110.071716308594	33523.06640625	44.11
120.081520080566	3132.15551757812	4.12
140.067886352539	33707.0078125	44.36
141.054458618164	2880.50244140625	3.79
154.083801269531	21151.53515625	27.83
156.076873779297	3850.58935546875	5.07
200.121810913086	2855.59790039062	3.76
235.118896484375	4956.2041015625	6.52
253.152420043945	75993.6953125	100

RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.339874267578	2320.88403320312	2.8
110.071655273438	38185.00390625	46.14
115.528038024902	2485.31811523438	3
124.155448913574	2436.33129882812	2.94
140.068161010742	36911.69921875	44.6
153.270446777344	2888.85546875	3.49
154.083755493164	21753.724609375	26.29
157.152938842773	2905.64404296875	3.51
169.125030517578	2750.21606445312	3.32
193.291427612305	2772.30908203125	3.35
212.793746948242	3007.59448242188	3.63
235.118835449219	4806.6279296875	5.81
253.152038574219	82753.3125	100

RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.07137298584	159622.4765625	36.51
101.107887268066	10705.1762695312	2.45
102.055473327637	29658.279296875	6.78
129.065994262695	75669.8544921875	17.31
129.102317810059	46640.791015625	10.67
130.049942016602	202347.990234375	46.28
130.086471557617	29637.9765625	6.78
131.118072509766	74113.953125	16.95
132.101943969727	211108.490234375	48.28
143.117904663086	89486.7578125	20.47
147.07633972168	226557.228515625	51.82
147.112670898438	37100.044921875	8.49
157.133430480957	55184.203125	12.62
185.128707885742	17955.962890625	4.11
196.144348144531	224106.953125	51.26
197.128387451172	91723.1875	20.98
225.123069763184	17221.3359375	3.94
242.149703979492	437216.94140625	100
243.133697509766	61300.603515625	14.02
260.160217285156	128216.2578125	29.33
260.196762084961	14821.4155273438	3.39

RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.071388244629	70008.265625	9.52
101.107944488525	11458.4409179688	1.56
102.05549621582	22510.1015625	3.06
129.102348327637	47012.296875	6.39
130.049980163574	673987.203125	91.64
130.086318969727	44739.2958984375	6.08
131.118072509766	51316.1083984375	6.98
132.102005004883	53785.2109375	7.31
143.117904663086	106854.31640625	14.53
147.076400756836	735483.28125	100
147.112670898438	53170.6953125	7.23
157.133514404297	60700.27734375	8.25
171.076461791992	5268.70166015625	0.72
171.112846374512	20033.158203125	2.72
185.128845214844	21512.177734375	2.92
197.128410339355	65488.1416015625	8.9
243.133796691895	57645.177734375	7.84
260.160171508789	46796.5615234375	6.36
260.196014404297	27617.501953125	3.76

RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
104.229377746582	2670.97973632812	20.32
125.071014404297	2436.50610351562	18.53
126.956985473633	2508.49682617188	19.08
132.101974487305	4779.98095703125	36.36
142.271881103516	2367.89501953125	18.01
143.180847167969	2537.232421875	19.3
143.889801025391	2502.43676757812	19.03
144.065383911133	4720.419921875	35.91
147.819519042969	3093.35034179688	23.53
157.270568847656	2616.5419921875	19.9
162.076217651367	4974.1162109375	37.84
181.096832275391	4266.16552734375	32.45
199.108200073242	13146.6943359375	100
215.066757202148	2878.05126953125	21.89

RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.054862976074	2515.89672851562	15.73
107.425888061523	3018.11962890625	18.88
115.45637512207	3103.68212890625	19.41
125.070823669434	12441.646484375	77.81
132.102188110352	11508.607421875	71.97
144.065383911133	3684.8544921875	23.05
153.460296630859	2812.95043945312	17.59
162.076293945312	5988.267578125	37.45
171.07600402832	5756.02001953125	36
181.097198486328	4367.5654296875	27.31
199.107574462891	15989.814453125	100
263.089477539062	2743.9130859375	17.16

RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.917625427246	6046.6025390625	8.42
114.893188476562	23901.982421875	33.29
120.00350189209	50695.48046875	70.6
120.011451721191	4107.23486328125	5.72
120.842704772949	2651.08349609375	3.69
128.031997680664	10692.1181640625	14.89
132.053787231445	2915.28295898438	4.06
132.306900024414	2790.7412109375	3.89
150.013809204102	3940.181640625	5.49
159.014419555664	13139.130859375	18.3
164.029174804688	12922.8828125	18
168.126541137695	2528.20141601562	3.52
177.024536132812	51960.16796875	72.36
178.974594116211	3382.53393554688	4.71
191.040161132812	40791.80078125	56.81
191.076614379883	12475.3291015625	17.37
203.040481567383	12859.3427734375	17.91
207.014724731445	71808.90625	100
207.033813476562	5442.322265625	7.58
207.051803588867	15503.8115234375	21.59
218.967727661133	12146.615234375	16.92
221.051132202148	15837.3603515625	22.05
265.072113037109	5118.56787109375	7.13

RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.917533874512	5757.15771484375	7.77
114.893119812012	28334.666015625	38.23
116.069046020508	2184.07983398438	2.95
120.003402709961	52203.078125	70.44
128.031951904297	2988.5576171875	4.03
143.819931030273	2752.82299804688	3.71
159.01416015625	9665.548828125	13.04
164.029495239258	17030.798828125	22.98
177.024795532227	50298.484375	67.87
178.974868774414	5489.63671875	7.41
191.040267944336	45181.4609375	60.96
191.076950073242	13012.71484375	17.56
203.040756225586	11923.9248046875	16.09
205.05598449707	3205.2880859375	4.32
207.014450073242	74113.671875	100
207.034149169922	6027.6435546875	8.13
207.051879882812	13559.623046875	18.3
218.968139648438	6251.12109375	8.43
221.050872802734	15376.314453125	20.75
265.073425292969	5123.87353515625	6.91

RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
104.992698669434	3048620	100
112.89591217041	40926.08984375	1.34
123.003486633301	4431.7578125	0.15
130.049285888672	3339.44555664062	0.11
135.772277832031	3055.81420898438	0.1
146.018997192383	27313.734375	0.9
170.042434692383	11567.099609375	0.38
176.162475585938	3204.0498046875	0.11
176.406677246094	3311.90942382812	0.11
176.992874145508	4265.4697265625	0.14
186.912292480469	32750.466796875	1.07
186.995330810547	97608.78125	3.2
192.990859985352	3744.81689453125	0.12
204.922805786133	30499.603515625	1
269.039306640625	5043.013671875	0.17
269.111785888672	15881.720703125	0.52

RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
104.992706298828	1722148.25	100
112.896064758301	66524.015625	3.86
113.738670349121	3244.43115234375	0.19
115.773323059082	2838.77758789062	0.16
123.003311157227	3811.267578125	0.22
146.019180297852	14343.2041015625	0.83
148.2451171875	3183.01879882812	0.18
154.949859619141	3207.18774414062	0.19
170.042373657227	14541.6875	0.84
176.992538452148	6518.30615234375	0.38
186.91178894043	35832.26953125	2.08
186.995223999023	44461.41796875	2.58
192.99055480957	13631.8642578125	0.79
204.922607421875	16718.0625	0.97
252.058502197266	5009.93701171875	0.29
269.085510253906	8565.349609375	0.5
269.111450195312	15712.990234375	0.91
273.454193115234	2715.39135742188	0.16
276.519256591797	3091.81103515625	0.18

RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
100.076187133789	11787.0771484375	1.58
110.071624755859	6275.3115234375	0.84
112.087253570557	252621.90625	33.96
113.071655273438	4598.30322265625	0.62
114.05598449707	3411.90991210938	0.46
114.103385925293	3633.01293945312	0.49
115.086818695068	27057.41015625	3.64
116.070896148682	405705.796875	54.54
125.071640014648	3976.06372070312	0.53
127.050193786621	6445.1923828125	0.87
128.070823669434	6600.75708007812	0.89
130.097663879395	17304.2758789062	2.33
138.055297851562	6954.76220703125	0.94
140.081802368164	42599.962890625	5.73
141.258346557617	3243.73388671875	0.44
144.065307617188	4190.72900390625	0.56
151.12313079834	14858.5131835938	2
154.034561157227	3980.0673828125	0.54
157.108322143555	91920.54296875	12.36
158.092430114746	96465.91796875	12.97
167.118408203125	5790.71630859375	0.78
168.990570068359	5556.48046875	0.75
172.952041625977	5756.025390625	0.77
172.985656738281	6526.55126953125	0.88
173.092254638672	4668.1748046875	0.63
175.118911743164	419561.875	56.41
181.98592376709	16487.8764648438	2.22
192.11311340332	15918.8686523438	2.14
194.129119873047	16881.3732910156	2.27
195.113021850586	88153.34765625	11.85
196.081298828125	3017.048828125	0.41
196.096382141113	34165.685546875	4.59
199.995834350586	3417.10375976562	0.46
209.139068603516	5848.64697265625	0.79
212.139427185059	3825.76684570312	0.51
213.123260498047	236411.0078125	31.78
213.143768310547	5725.1005859375	0.77
226.11799621582	8838.80078125	1.19
237.134162902832	4934.0205078125	0.66
238.117752075195	52792.4453125	7.1
238.11897277832	25840.982421875	3.47
254.161102294922	77688.982421875	10.44
255.14493560791	202720.796875	27.25
272.171401977539	743813.09375	100

RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
100.076290130615	15373.1440429688	2.3
110.023941040039	4066.50732421875	0.61
110.071594238281	5312.72412109375	0.8
112.087249755859	238432.75	35.73
115.086750030518	32197.478515625	4.83
116.070880889893	355083.203125	53.21
123.485488891602	3156.89135742188	0.47
125.071365356445	8344.171875	1.25
127.05054473877	6366.69580078125	0.95
128.070617675781	5714.35791015625	0.86
129.674026489258	3974.34008789062	0.6
130.050064086914	8027.97314453125	1.2
130.097694396973	14736.3837890625	2.21
130.525375366211	2623.5224609375	0.39
134.102203369141	2664.96557617188	0.4
138.054794311523	6436.328125	0.96
140.081733703613	35041.626953125	5.25
151.123085021973	15857.6005859375	2.38
157.1083984375	86879.818359375	13.02
158.092399597168	93229.7265625	13.97
167.118255615234	6129.56298828125	0.92
168.10139465332	3220.1953125	0.48
168.990631103516	13845.9501953125	2.07
172.985427856445	7066.3515625	1.06
175.118942260742	381651.3125	57.19
176.587432861328	2728.27294921875	0.41
181.986305236816	13435.4860839844	2.01
182.080230712891	3442.48120117188	0.52
185.103530883789	4269.2392578125	0.64
192.112907409668	7351.9912109375	1.1
194.128868103027	12971.6772460938	1.94
195.11287689209	78120.83984375	11.71
196.096473693848	27304.5727539062	4.09
199.996536254883	4580.322265625	0.69
209.092132568359	3605.17626953125	0.54
209.139144897461	4868.466796875	0.73
212.139236450195	6368.39599609375	0.95
213.123268127441	211089.609375	31.63
213.143600463867	4656.78369140625	0.7
223.013259887695	3245.58422851562	0.49
226.118873596191	7191.25927734375	1.08
232.815322875977	2904.64306640625	0.44
238.118087768555	36539.4365234375	5.48
254.160888671875	74828.216796875	11.21
255.11735534668	6694.04296875	1
255.122634887695	4730.10205078125	0.71
255.14493560791	192567.875	28.86
272.171432495117	667302.1875	100

RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
101.068878173828	3083.6005859375	2.14
111.12141418457	2919.10546875	2.03
115.086715698242	3843.61743164062	2.67
118.139419555664	2762.68212890625	1.92
152.241439819336	2889.55200195312	2.01
157.133491516113	144051.40234375	100
161.092239379883	103209.658203125	71.65
161.105804443359	4702.1435546875	3.26
171.149154663086	83996.7734375	58.31
171.16291809082	5722.12744140625	3.97
175.107849121094	28270.609375	19.63
185.128555297852	53323.5327148438	37.02
199.144088745117	10817.66796875	7.51
203.91975402832	2890.12939453125	2.01
213.804061889648	2904.75952148438	2.02
293.943817138672	3003.84594726562	2.09

RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.794586181641	2516.4248046875	1.77
115.086883544922	4926.205078125	3.47
134.339370727539	3014.974609375	2.12
157.133766174316	142052.423828125	100
161.092323303223	101951.368164062	71.77
171.149253845215	43933.560546875	30.93
171.217880249023	2739.57739257812	1.93
175.107727050781	28410.375	20
185.128898620605	57538.3051757812	40.5
185.144317626953	3739.43701171875	2.63
199.144180297852	6829.45703125	4.81
240.998413085938	3096.86401367188	2.18
244.528472900391	3161.3740234375	2.23

RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055252075195	19285.34375	57.12
103.058700561523	11779.50390625	34.89
121.485000610352	2537.43798828125	7.52
130.049957275391	33762.67578125	100
131.053573608398	31767.23828125	94.09
135.140594482422	2774.06518554688	8.22
142.942428588867	2860.3330078125	8.47
148.060012817383	26213.484375	77.64
149.06379699707	17484.365234375	51.79
242.084671020508	14739.18359375	43.66
260.095520019531	9966.8857421875	29.52

RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
101.117088317871	2863.08325195312	2.86
102.055404663086	61140.71484375	61.11
103.05867767334	48864.07421875	48.84
111.366973876953	2833.31323242188	2.83
130.049995422363	95717.5625	95.66
131.05354309082	100056.453125	100
137.712448120117	2819.294921875	2.82
145.24836730957	2623.4052734375	2.62
148.060363769531	73409.34765625	73.37
149.064056396484	78624.0078125	78.58
168.065742492676	7964.74584960938	7.96
168.085021972656	3935.74194335938	3.93
169.069152832031	19103.474609375	19.09
171.077941894531	3176.71948242188	3.17
187.943496704102	2877.6943359375	2.88
195.076248168945	5258.607421875	5.26
196.0625	2881.5732421875	2.88
196.079696655273	10778.5263671875	10.77
197.063247680664	10964.5751953125	10.96
200.51123046875	2897.78002929688	2.9
214.070541381836	3659.35961914062	3.66
214.089920043945	3769.673828125	3.77
215.074676513672	16016.048828125	16.01
216.662963867188	3348.08642578125	3.35
241.082122802734	18428.041015625	18.42
242.08576965332	19153.349609375	19.14
243.068954467773	3263.1953125	3.26
259.091766357422	11490.0615234375	11.48
260.077758789062	3573.9892578125	3.57
260.096435546875	13470.7333984375	13.46
261.079376220703	10932.662109375	10.93
278.105987548828	5054.4541015625	5.05
296.483093261719	2672.47143554688	2.67

RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508	99060.15625	12.22
104.053268432617	810346.25	100
105.037216186523	4860.92724609375	0.6
105.119819641113	3536.46728515625	0.44
121.028755187988	4230.94873046875	0.52
122.060264587402	48331.40625	5.96
130.049957275391	166260.296875	20.52
130.059768676758	5725.16845703125	0.71
131.016021728516	21972.888671875	2.71
133.031845092773	643111.375	79.36
136.075653076172	6655.1328125	0.82
138.59294128418	3106.81518554688	0.38
140.033798217773	4807.77783203125	0.59
140.070190429688	5408.396484375	0.67
142.049545288086	3321.40600585938	0.41
147.306976318359	3170.48095703125	0.39
149.023406982422	131090.984375	16.18
150.058334350586	539588	66.59
153.8173828125	2858.638671875	0.35
167.081314086914	15029.8408203125	1.85
168.065551757812	121723.78125	15.02
170.062957763672	31012.787109375	3.83
185.091812133789	4823.31982421875	0.6
186.126800537109	3235.509765625	0.4
216.06852722168	75573.1875	9.33
262.074645996094	45437.76171875	5.61
279.099304199219	7316.77685546875	0.9

RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
116.985786437988	33421.9296875	31
120.081001281738	11129.6591796875	10.32
123.669364929199	2818.08227539062	2.61
124.297996520996	2718.25439453125	2.52
134.996856689453	30773.3515625	28.54
135.777297973633	2776.31372070312	2.58
140.002090454102	4177.95703125	3.88
149.023239135742	11645.5498046875	10.8
150.026840209961	13410.5322265625	12.44
153.0068359375	5393.45361328125	5
158.012222290039	11300.4365234375	10.48
165.993804931641	5124.900390625	4.75
169.017227172852	4493.04736328125	4.17
183.03303527832	6156.767578125	5.71
183.074356079102	4537.5751953125	4.21
184.004486083984	34825.13671875	32.3
187.02799987793	13832.9482421875	12.83
192.031799316406	21062.65234375	19.54
194.048919677734	15237.623046875	14.13
199.027694702148	2852.01000976562	2.65
201.043640136719	6691.6064453125	6.21
202.015228271484	6205.7841796875	5.76
206.01252746582	5024.869140625	4.66
207.019683837891	5718.814453125	5.3
210.043426513672	21038.609375	19.51
212.058792114258	23444.162109375	21.74
216.12255859375	3983.77563476562	3.7
224.022918701172	27374.416015625	25.39
226.31071472168	2903.41137695312	2.69
232.589385986328	3353.01708984375	3.11
235.027587890625	11870.7802734375	11.01
235.075180053711	4295.79638671875	3.98
238.038330078125	64149.9453125	59.5
242.033279418945	13365.6953125	12.4
256.048919677734	107814.1484375	100
257.906707763672	2842.23803710938	2.64
261.055084228516	24014.6796875	22.27
279.065277099609	18450.875	17.11
280.126678466797	4697.37060546875	4.36

RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
116.986145019531	90175.0546875	39.39
122.500762939453	2979.67431640625	1.3
126.041282653809	2491.48876953125	1.09
134.996520996094	69683.921875	30.44
135.49528503418	2877.74267578125	1.26
136.076446533203	2825.89599609375	1.23
140.002105712891	17324.423828125	7.57
149.023315429688	6188.7568359375	2.7
150.026840209961	14024.232421875	6.13
153.00715637207	5269.6083984375	2.3
158.012557983398	26838.8359375	11.72
165.993453979492	21357.70703125	9.33
169.017684936523	22446.642578125	9.8
176.023086547852	3675.767578125	1.61
181.017181396484	10685.3251953125	4.67
183.033020019531	17021.66015625	7.43
183.073638916016	4145.4111328125	1.81
184.004364013672	93690.78125	40.92
187.028121948242	27162.12109375	11.86
189.010116577148	3022.36352539062	1.32
192.032958984375	60132.24609375	26.26
194.048858642578	45500.17578125	19.87
196.004333496094	4326.826171875	1.89
197.012634277344	5415.9453125	2.37
199.027328491211	3211.62231445312	1.4
201.04377746582	27710.078125	12.1
202.015289306641	23209.02734375	10.14
206.01237487793	16058.1005859375	7.01
207.020263671875	28911.111328125	12.63
208.028656005859	6188.95556640625	2.7
209.879653930664	2802.0390625	1.22
210.043792724609	56488.05859375	24.67
212.058700561523	40054.265625	17.49
214.049499511719	3524.46118164062	1.54
220.028350830078	27485.8828125	12.01
224.023071289062	51054.2734375	22.3
225.031646728516	4745.40576171875	2.07
233.060745239258	14478.4443359375	6.32
235.028106689453	23754.62109375	10.38
235.074905395508	17054.966796875	7.45
238.038360595703	160082.4375	69.92
242.033233642578	39547.27734375	17.27
247.039764404297	10463.0517578125	4.57
252.053573608398	3761.64624023438	1.64
253.038848876953	11243.70703125	4.91
256.048950195312	228947.234375	100
258.058746337891	2875.9072265625	1.26
260.416839599609	3550.6279296875	1.55
261.054290771484	76607.53125	33.46
274.060211181641	10396.4326171875	4.54
279.064910888672	59201.4765625	25.86
279.905609130859	3107.13793945312	1.36
280.049163818359	13564.6298828125	5.92
280.126281738281	3274.9765625	1.43
302.081359863281	12904.4560546875	5.64

RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
101.264610290527	2750.7802734375	0.33
103.05460357666	25212.22265625	3.05
120.081024169922	825684.1875	100
134.044647216797	5622.82958984375	0.68
143.130569458008	2861.20629882812	0.35
157.364059448242	2556.23803710938	0.31
196.631576538086	2650.54321289062	0.32
239.329803466797	2676.6943359375	0.32

RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.054763793945	34028.828125	3.95
119.951507568359	2629.16333007812	0.31
120.081024169922	861520.9375	100
134.045181274414	4133.95068359375	0.48
150.797470092773	2805.65991210938	0.33
153.656585693359	2774.79541015625	0.32
153.720336914062	3543.21435546875	0.41
189.584426879883	3025.72802734375	0.35
221.813919067383	2534.84301757812	0.29
267.996520996094	2868.07666015625	0.33

RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.039367675781	34832.5	1.31
110.035171508789	114180.3125	4.3
110.071548461914	6402.4853515625	0.24
115.039337158203	143172.0625	5.39
115.047416687012	6747.39404296875	0.25
116.07063293457	4897.9365234375	0.18
128.045608520508	31904.515625	1.2
133.0107421875	3597.33544921875	0.14
133.049575805664	164647.703125	6.2
136.014129638672	190198.140625	7.16
142.105499267578	4813.17431640625	0.18
153.040679931641	2656807.5	100
154.024673461914	285199.78125	10.73
154.037857055664	4174.63427734375	0.16

RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.877166748047	11391.2080078125	0.37
103.039497375488	49776.1201171875	1.62
108.379875183105	10036.453125	0.33
110.035285949707	143627.953125	4.67
110.071723937988	13147.5751953125	0.43
115.039234161377	175429.3671875	5.7
128.045913696289	20794.7055664062	0.68
133.049644470215	212449.4140625	6.9
136.014183044434	281728.5859375	9.15
141.1025390625	4594.5947265625	0.15
153.04069519043	3077888.125	100
154.02466583252	313339.46875	10.18
154.037643432617	3128.84204101562	0.1
169.74462890625	11478.4873046875	0.37
276.099914550781	12241.7314453125	0.4
283.922821044922	10031.16015625	0.33
301.9716796875	10684.52734375	0.35

RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438	2635.97485351562	3.74
113.805793762207	2529.7333984375	3.59
127.086990356445	3527.62426757812	5
160.03483581543	3110.06176757812	4.41
176.903930664062	2737.58935546875	3.88
194.251007080078	2985.20288085938	4.23
200.040542602539	2946.06127929688	4.18
214.034713745117	5480.310546875	7.77
230.111846923828	3778.5263671875	5.36
269.040222167969	2981.3544921875	4.23
287.050201416016	70541.3828125	100
304.021636962891	2973.06982421875	4.21

RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709	146886.8125	0.82
112.094039916992	21488.705078125	0.12
113.071746826172	19570.8203125	0.11
114.102615356445	20782.029296875	0.12
115.087265014648	22572.4765625	0.13
116.070877075195	1167010.625	6.51
118.086471557617	17936758	100
130.088272094727	18935.30078125	0.11
130.097534179688	535976.9375	2.99
157.108123779297	159862.4375	0.89
158.092407226562	499801.9375	2.79
173.093551635742	16882.005859375	0.09
175.118896484375	6728599.5	37.51
248.061279296875	26782.0078125	0.15
287.312866210938	15858.4033203125	0.09
303.088562011719	14864.9921875	0.08
309.474395751953	14699.423828125	0.08

RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.039722442627	12031.2099609375	2.54
100.112457275391	5225.68493652344	1.1
112.039657592773	32027.3125	6.77
127.03923034668	60730.89453125	12.83
128.107070922852	40561.765625	8.57
132.102081298828	59849.6616210938	12.65
138.054832458496	10511.0197753906	2.22
140.106895446777	12682.8193359375	2.68
143.057556152344	38482.171875	8.13
144.101852416992	66228.953125	14
145.049644470215	13456.1767578125	2.84
152.107192993164	4579.73913574219	0.97
156.065551757812	4761.87841796875	1.01
161.068344116211	44467.93359375	9.4
164.107009887695	19570.392578125	4.14
168.101737976074	17490.9350585938	3.7
170.117485046387	17648.171875	3.73
182.117607116699	6638.52709960938	1.4
194.117454528809	11721.0415039062	2.48
210.112579345703	24667.384765625	5.21
212.128082275391	115336.734375	24.38
230.138580322266	473169.375	100
248.148956298828	50961.2109375	10.77
258.133422851562	269774.625	57.01
276.144012451172	289220.21875	61.12
294.143478393555	9554.22521972656	2.02

RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
100.039489746094	6522.14233398438	1.53
100.112659454346	4946.25122070312	1.16
112.039413452148	31784.515625	7.46
116.10737991333	19017.9599609375	4.47
127.039138793945	61893.71484375	14.53
128.107276916504	55615.92578125	13.06
132.102005004883	104086	24.44
138.054862976074	11433.484375	2.68
143.057670593262	52916.5908203125	12.42
144.101867675781	65417.16796875	15.36
145.049507141113	9926.17553710938	2.33
156.065483093262	13165.115234375	3.09
161.068115234375	47137.53125	11.07
164.10718536377	25592.5	6.01
168.102005004883	14214.79296875	3.34
170.117279052734	15149.2175292969	3.56
182.11784362793	10405.2673339844	2.44
194.117576599121	10729.6823730469	2.52
210.112777709961	37187.39453125	8.73
212.128158569336	111181.453125	26.11
230.138656616211	425898.21875	100
248.149322509766	51917.765625	12.19
258.133483886719	255259.734375	59.93
276.143981933594	275148.625	64.6

RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
102.055305480957	141662.953125	1.78
103.047660827637	9096.5048828125	0.11
103.054672241211	264597.71875	3.33
120.08097076416	7940314	100
130.049926757812	186572.046875	2.35
131.049392700195	38053.90234375	0.48
138.368667602539	5218.921875	0.07
148.060348510742	534400.8125	6.73
186.091201782227	6964.56787109375	0.09
249.122787475586	20288.796875	0.26
260.092071533203	5487.70556640625	0.07
277.120513916016	6250.375	0.08
288.727630615234	5923.0712890625	0.07
295.12841796875	60264.61328125	0.76

RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.055358886719	142350.5625	1.73
103.047714233398	7654.904296875	0.09
103.054664611816	271591.96875	3.3
120.080993652344	8218329	100
130.049957275391	210526.734375	2.56
131.049209594727	34446.6640625	0.42
148.060363769531	533971.5625	6.5
148.891082763672	5547.021484375	0.07
177.852951049805	5688.75244140625	0.07
249.123413085938	14290.17578125	0.17
256.870849609375	6559.6240234375	0.08
295.129028320312	57312.61328125	0.7

RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
104.107498168945	63030.7290039062	53.86
110.071670532227	76296.015625	65.19
115.257781982422	2642.28344726562	2.26
118.906105041504	2871.60009765625	2.45
120.003547668457	6084.94970703125	5.2
123.053253173828	3333.92529296875	2.85
124.03678894043	3061.91870117188	2.62
128.03190612793	11512.23828125	9.84
130.049224853516	2935.35913085938	2.51
133.762710571289	3047.94458007812	2.6
134.018844604492	117029.3671875	100
136.075790405273	21574.76171875	18.44
136.085235595703	3742.28735351562	3.2
137.079330444336	24230.166015625	20.7
151.047866821289	28315.765625	24.2
151.084808349609	5592.81689453125	4.78
152.031631469727	37479.58203125	32.03
156.077331542969	11290.4443359375	9.65
164.930252075195	31731.31640625	27.11
169.058502197266	35980.2578125	30.74
169.094802856445	6438.44775390625	5.5
169.885345458984	2605.5	2.23
170.042297363281	3210.34887695312	2.74
170.32341003418	2779.20581054688	2.37
177.031875610352	2798.62231445312	2.39
178.946014404297	3806.83520507812	3.25
180.001739501953	3170.61328125	2.71
180.903701782227	14680.2548828125	12.54
181.108383178711	12241.56640625	10.46
191.078903198242	3137.82885742188	2.68
196.959823608398	2773.84155273438	2.37
209.103637695312	5807.6396484375	4.96
211.106033325195	3517.22680664062	3.01
229.981872558594	2980.67016601562	2.55
238.989120483398	22953.4921875	19.61
253.079711914062	4649.15576171875	3.97
263.061492919922	3608.7255859375	3.08
274.146240234375	3613.0380859375	3.09
280.090270996094	10559.1611328125	9.02
280.127960205078	4497.24267578125	3.84
281.073272705078	3693.57568359375	3.16
298.067657470703	6471.38916015625	5.53
298.096527099609	23370.763671875	19.97
298.135314941406	24276.166015625	20.74

RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
102.501098632812	2634.53149414062	0.88
103.752471923828	3372.3203125	1.13
104.107360839844	41061.3452148438	13.78
104.779418945312	2619.09838867188	0.88
105.110206604004	4535.83447265625	1.52
110.07152557373	26736.4453125	8.97
116.04727935791	24896.80078125	8.35
119.049240112305	42550.78515625	14.28
120.003631591797	12038.4755859375	4.04
121.065811157227	4205.6630859375	1.41
123.053741455078	3649.71142578125	1.22
124.959274291992	3187.64526367188	1.07
134.018905639648	95404.9453125	32.01
136.075759887695	298005.65625	100
151.04768371582	45033.75	15.11
151.083587646484	11767.1416015625	3.95
152.031875610352	34158.91796875	11.46
160.036758422852	33066.51953125	11.1
164.930053710938	26157.40234375	8.78
168.170883178711	2864.22802734375	0.96
169.058334350586	41951.765625	14.08
169.094284057617	5771.51220703125	1.94
180.001739501953	3173.91796875	1.07
180.904067993164	15171.927734375	5.09
197.080413818359	3280.55688476562	1.1
229.070083618164	5290.5830078125	1.78
233.934051513672	3479.39086914062	1.17
235.103302001953	3239.46142578125	1.09
238.991271972656	14557.9658203125	4.89
253.078491210938	6074.93798828125	2.04
280.08935546875	5121.08447265625	1.72
281.074127197266	13575.4345703125	4.56
297.119445800781	5748.119140625	1.93
298.067443847656	8395.75	2.82
298.100677490234	33910.890625	11.38
298.133453369141	5547.06982421875	1.86

RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
111.092044830322	3689.33081054688	1.1
114.091567993164	2964.439453125	0.88
116.070892333984	336741.171875	100
144.715606689453	2890.23486328125	0.86
146.728607177734	3216.869140625	0.96
157.096328735352	2906.3671875	0.86
159.112663269043	52682.78515625	15.64
161.510787963867	2920.07788085938	0.87
167.081085205078	4721.88037109375	1.4
167.082427978516	3902.92211914062	1.16
171.076644897461	5985.89404296875	1.78
185.092575073242	9461.61889648438	2.81
185.409088134766	2896.890625	0.86
187.107749938965	19301.447265625	5.73
188.189697265625	3081.72094726562	0.92
189.086227416992	25625.54296875	7.61
203.102439880371	95567.90234375	28.38
213.087356567383	9628.05590820312	2.86
269.900512695312	3120.37036132812	0.93
284.158935546875	3037.86303710938	0.9

RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
106.602005004883	2616.6298828125	0.82
107.888076782227	2649.7861328125	0.83
111.537490844727	2589.2255859375	0.81
116.070934295654	320821.4296875	100
120.955596923828	2879.787109375	0.9
123.994163513184	2919.2646484375	0.91
128.070510864258	3172.29931640625	0.99
144.969955444336	3509.31982421875	1.09
159.112831115723	48750.03515625	15.2
163.092956542969	2640.06762695312	0.82
167.081634521484	3563.13989257812	1.11
171.076034545898	2725.41967773438	0.85
185.092407226562	8112.4453125	2.53
187.108116149902	21725.3291015625	6.77
189.086410522461	20154.86328125	6.28
203.102752685547	83764.61328125	26.11
207.951904296875	2900.83618164062	0.9
213.085845947266	4722.02392578125	1.47
213.087280273438	3746.56909179688	1.17
218.32536315918	3366.72143554688	1.05

RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.071479797363	17822.0859375	15.54
110.024024963379	15201.4501953125	13.26
124.03946685791	13353.3503417969	11.64
127.050182342529	8833.57104492188	7.7
129.102653503418	12090.6684570312	10.54
138.091461181641	14730.0942382812	12.84
141.065780639648	19658.943359375	17.14
141.10228729248	35091.9375	30.6
143.118049621582	114683.799316406	100
155.045127868652	7941.7431640625	6.92
155.117874145508	7368.30798339844	6.42
158.092620849609	18440.1302490234	16.08
169.060989379883	6376.5634765625	5.56
171.112854003906	12748.3640136719	11.12
172.072105407715	10276.8901367188	8.96
182.129089355469	41506.6447753906	36.19
183.113006591797	77941.12890625	67.96
186.087425231934	9323.60034179688	8.13
199.107467651367	10361.0107421875	9.03
200.139541625977	11040.3430175781	9.63
211.108421325684	14805.8862304688	12.91
223.107292175293	15609.9038085938	13.61

RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071395874023	18300.72265625	14.83
110.023971557617	88799.8046875	71.98
110.071678161621	4078.85327148438	3.31
113.108039855957	4713.57666015625	3.82
124.075775146484	4389.90283203125	3.56
127.050109863281	4293.4560546875	3.48
129.065963745117	4180.9111328125	3.39
129.102508544922	11941.1533203125	9.68
130.049957275391	123366.5	100
131.045059204102	29113.298828125	23.6
131.118392944336	12747.1845703125	10.33
138.091598510742	18277.814453125	14.82
141.065948486328	7267.92138671875	5.89
141.102569580078	16653.923828125	13.5
147.076400756836	62051.40625	50.3
152.033843994141	5171.01904296875	4.19
152.070327758789	4126.0048828125	3.34
155.045593261719	5225.84326171875	4.24
155.118270874023	7250.77001953125	5.88
156.029037475586	113651.671875	92.13
157.097305297852	11774.015625	9.54
169.060745239258	11740.919921875	9.52
169.234603881836	2946.80346679688	2.39
170.044723510742	57504.55078125	46.61
172.071853637695	12358.83984375	10.02
173.055679321289	109214.0390625	88.53
182.128372192383	23088.28125	18.72
183.112823486328	70923.25	57.49
186.08821105957	6221.98974609375	5.04
187.071319580078	66795.359375	54.14
190.082260131836	98184.53125	79.59
199.106979370117	6042.24609375	4.9
200.140121459961	12713.0029296875	10.31
204.097839355469	68957.71875	55.9
211.107452392578	22775.44140625	18.46
224.080169677734	4738.3037109375	3.84
226.79020690918	3202.00537109375	2.6
228.13493347168	14781.4248046875	11.98
258.145233154297	13773.197265625	11.16
261.076416015625	4368.72607421875	3.54
285.155242919922	5692.4150390625	4.61

RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055488586426	3576.6201171875	2.29
106.050354003906	46062.7578125	29.46
114.09162902832	24265.951171875	15.52
116.034889221191	3464.34204101562	2.22
116.070938110352	47780.54296875	30.56
118.086624145508	18764.42578125	12
120.065841674805	5843.3857421875	3.74
125.10701751709	6236.45361328125	3.99
143.081573486328	16498.578125	10.55
145.061111450195	4047.91162109375	2.59
155.11897277832	3734.548828125	2.39
157.060852050781	18543.07421875	11.86
159.112808227539	156353.765625	100
161.092071533203	46908.3671875	30
173.128387451172	70398.625	45.03
175.071090698242	33748.87890625	21.58
183.11262512207	4677.25048828125	2.99
187.107650756836	12120.2392578125	7.75
189.086807250977	20967.38671875	13.41
193.081909179688	63796.453125	40.8
201.123672485352	34563.19140625	22.11
205.117584228516	26845.326171875	17.17
208.270767211914	3350.55541992188	2.14
255.378860473633	3034.83129882812	1.94
276.966583251953	3468.1474609375	2.22
304.058044433594	3342.54663085938	2.14
304.39501953125	3399.11840820312	2.17

RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
106.050323486328	74894.4453125	61.29
112.64949798584	2889.20166015625	2.36
116.070846557617	37102.015625	30.36
118.086418151855	6624.6845703125	5.42
125.107727050781	4460.64892578125	3.65
143.081680297852	16651.744140625	13.63
155.118011474609	5382.689453125	4.41
157.061019897461	29957.42578125	24.52
159.113739013672	3697.47241210938	3.03
161.092239379883	22938.021484375	18.77
166.177749633789	2888.244140625	2.36
171.077407836914	4816.36328125	3.94
173.128509521484	108080.40625	88.45
175.071166992188	53143.015625	43.49
183.112609863281	5233.77685546875	4.28
189.08740234375	17957.861328125	14.7
193.082046508789	122190.5546875	100
198.921890258789	3008.00170898438	2.46
201.122833251953	43605.234375	35.69
202.244415283203	3381.41357421875	2.77
205.118576049805	14258.4404296875	11.67
207.097396850586	3845.00024414062	3.15
219.135238647461	3163.32836914062	2.59
270.143188476562	3606.33642578125	2.95
309.902038574219	3108.3212890625	2.54

RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
133.049545288086	5159.76806640625	0.38
155.031463623047	6253.12939453125	0.46
156.391296386719	3223.2578125	0.24
174.132141113281	6437.02978515625	0.47
175.02262878418	1363466.75	100
193.032424926758	3446.2578125	0.25
193.298492431641	2871.95751953125	0.21
216.04899597168	22096.67578125	1.62
307.064575195312	124718.9375	9.15

RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
118.766929626465	2792.95947265625	0.22
133.049179077148	4814.24609375	0.39
155.032363891602	3902.88134765625	0.31
173.128509521484	4659.6298828125	0.37
174.131713867188	16377.5361328125	1.32
175.022659301758	1243427.75	100
194.809097290039	2825.58129882812	0.23
216.04899597168	16765.642578125	1.35
294.689575195312	3187.49096679688	0.26
307.065185546875	100591.7265625	8.09

RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
101.071449279785	48478.1953125	7.27
102.055252075195	7670.65087890625	1.15
107.049453735352	45553.19921875	6.83
110.155097961426	2676.5810546875	0.4
112.037208557129	93422.6875	14.01
118.064765930176	5521.37060546875	0.83
119.049392700195	170980.6875	25.64
128.505966186523	2817.84057617188	0.42
129.102386474609	19331.947265625	2.9
130.049987792969	634170.25	95.11
130.086410522461	27528.513671875	4.13
136.075637817383	666770.345214844	100
140.068084716797	6223.75146484375	0.93
142.047698974609	4177.8212890625	0.63
147.044296264648	79662.3125	11.95
147.076385498047	580076.5625	87
147.112426757812	29871.99609375	4.48
150.052597045898	58786.20703125	8.82
164.070419311523	6033.85009765625	0.9
165.054351806641	4315.41455078125	0.65
171.076309204102	4954.19189453125	0.74
181.097259521484	39991.01171875	6
182.080657958984	3655.09594726562	0.55
195.074569702148	17532.904296875	2.63
202.086074829102	6956.16845703125	1.04
208.992401123047	3394.27856445312	0.51
211.104736328125	10040.5458984375	1.51
213.083847045898	15632.0244140625	2.34
221.125839233398	5832.0478515625	0.87
239.136581420898	117392.2734375	17.61
248.093536376953	5122.92138671875	0.77
258.075561523438	4643.25	0.7
266.110534667969	46120.03125	6.92
274.932250976562	3154.478515625	0.47
276.086181640625	35498.7421875	5.32
293.112335205078	16164.1708984375	2.42
304.273651123047	2863.95190429688	0.43
310.14013671875	39121.29296875	5.87
310.173431396484	160963.647949219	24.14

RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
112.037353515625	76872.484375	23.39
122.226097106934	2590.57788085938	0.79
136.075698852539	2975.9716796875	0.91
140.068496704102	13813.8818359375	4.2
150.052734375	64153.66796875	19.52
150.443908691406	2979.03173828125	0.91
152.053649902344	6134.9091796875	1.87
161.502365112305	2828.345703125	0.86
211.104782104492	17736.466796875	5.4
221.125762939453	5041.767578125	1.53
231.580581665039	2973.04028320312	0.9
234.454711914062	2736.16625976562	0.83
239.136474609375	120187.484375	36.57
241.37614440918	3378.51806640625	1.03
245.100341796875	3069.955078125	0.93
250.42936706543	2767.24926757812	0.84
283.275482177734	3348.0849609375	1.02
292.165405273438	3616.77392578125	1.1
310.173583984375	328608.09375	100
332.187194824219	2774.29077148438	0.84

RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
102.055362701416	51459.5166015625	4.37
103.05436706543	7600.23388671875	0.65
107.049392700195	12013.4572753906	1.02
109.065208435059	5418.91796875	0.46
119.049427032471	215712.8203125	18.32
120.052780151367	7634.90185546875	0.65
121.065139770508	9486.77734375	0.81
123.044288635254	363588.353515625	30.87
125.070899963379	4262.61376953125	0.36
130.0498046875	145157.779296875	12.33
131.053817749023	35711.140625	3.03
136.075729370117	1177616.46875	100
137.061065673828	4383.38623046875	0.37
137.079177856445	113667.5234375	9.65
147.043998718262	180806.435546875	15.35
147.076293945312	62146.0859375	5.28
148.047470092773	6516.5263671875	0.55
148.060165405273	5060.16064453125	0.43
148.080047607422	35857.18359375	3.04
148.084915161133	2965.43701171875	0.25
151.880661010742	4251.25390625	0.36
153.065856933594	15198.3740234375	1.29
159.057067871094	2885.26391601562	0.25
165.054618835449	766630.6171875	65.1
166.294631958008	4826.2314453125	0.41
182.081176757812	412447.921875	35.02
192.803115844727	2815.35791015625	0.24
202.086036682129	148282.361328125	12.59
202.100662231445	5722.71240234375	0.49
208.105499267578	5755.10595703125	0.49
212.064331054688	61784.80859375	5.25
247.107452392578	215120.8125	18.27
248.091522216797	136433.484375	11.59
248.334350585938	4942.72265625	0.42
250.001190185547	4457.26806640625	0.38
261.415008544922	3475.93676757812	0.3
275.164428710938	4258.0537109375	0.36
290.621398925781	4374.6171875	0.37
293.112396240234	32461.78125	2.76
294.096374511719	93190.0859375	7.91
294.107330322266	3196.60620117188	0.27
297.643768310547	3068.45141601562	0.26
311.131652832031	58676.25390625	4.98
311.13720703125	3376.45483398438	0.29

RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
102.048942565918	4303.8115234375	0.57
102.055355072021	46740.2626953125	6.19
107.049228668213	11606.0541992188	1.54
114.61727142334	2876.46118164062	0.38
119.049373626709	143069.1875	18.95
119.307312011719	3252.21557617188	0.43
120.052795410156	13018.21875	1.72
121.065002441406	12987.8896484375	1.72
123.044254302979	208349.65625	27.6
125.071250915527	6366.970703125	0.84
130.050018310547	172159.390625	22.81
131.053527832031	22450.779296875	2.97
134.996307373047	3666.89208984375	0.49
136.075721740723	754809.5625	100
137.060455322266	3380.46362304688	0.45
137.079238891602	73919.7890625	9.79
147.043998718262	116102.9453125	15.38
147.076248168945	30451.986328125	4.03
148.079696655273	18641.900390625	2.47
153.065795898438	16919.931640625	2.24
155.041900634766	2950.26489257812	0.39
165.040451049805	6191.5	0.82
165.054618835449	464759.328125	61.57
173.486709594727	3112.88696289062	0.41
176.294235229492	3482.40258789062	0.46
182.081199645996	293733.625	38.91
202.086235046387	92862.9609375	12.3
208.10578918457	6299.55322265625	0.83
212.064117431641	20118.21875	2.67
212.546920776367	3294.35961914062	0.44
215.030548095703	2844.96044921875	0.38
219.112503051758	3053.4462890625	0.4
220.097061157227	4142.263671875	0.55
225.296691894531	3369.232421875	0.45
246.04460144043	4092.14892578125	0.54
247.107719421387	105158.956542969	13.93
248.091094970703	87041.5234375	11.53
266.758697509766	3608.98876953125	0.48
293.114105224609	29779.12890625	3.95
294.096649169922	58689.56640625	7.78
311.13134765625	28442.384765625	3.77
311.138702392578	3576.6796875	0.47
313.788848876953	3409.77734375	0.45
320.026641845703	3267.57104492188	0.43

RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.695213317871	3385.59912109375	42.51
123.04426574707	3538.955078125	44.44
126.253456115723	3662.13037109375	45.98
136.07536315918	5355.38623046875	67.25
145.595932006836	3384.28491210938	42.5
165.05485534668	7963.8818359375	100
182.080932617188	4217.93798828125	52.96
183.308929443359	3979.28833007812	49.97
190.214126586914	3634.75854492188	45.64
275.897308349609	4505.84912109375	56.58
313.157958984375	4618.80029296875	58
324.759063720703	3623.89794921875	45.5

RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.525428771973	4244.95068359375	26.63
119.048828125	4152.005859375	26.04
123.043998718262	4032.08984375	25.29
124.907073974609	4038.091796875	25.33
130.359146118164	3944.45581054688	24.74
136.075454711914	9064.216796875	56.86
150.716735839844	4027.36254882812	25.26
165.054809570312	15942.01171875	100
285.324310302734	4988.541015625	31.29
313.157501220703	6084.83349609375	38.17
329.386474609375	3902.72241210938	24.48

RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.000617980957	2764.93823242188	1.39
101.071342468262	52776.33203125	26.46
110.060340881348	24591.759765625	12.33
111.924682617188	2987.87060546875	1.5
113.071136474609	3521.54345703125	1.77
113.107749938965	4745.8115234375	2.38
116.03458404541	7157.07080078125	3.59
118.086532592773	152523.0625	76.46
124.039489746094	95420.796875	47.83
124.0751953125	5830.203125	2.92
125.355590820312	2952.05908203125	1.48
127.08674621582	14919.6650390625	7.48
129.065933227539	16939.873046875	8.49
129.102073669434	5174.90893554688	2.59
129.56950378418	3229.58862304688	1.62
131.118225097656	17803.7077636719	8.92
133.050811767578	7192.8984375	3.61
133.060806274414	179811.671875	90.14
138.091178894043	11768.0251464844	5.9
141.065505981445	5540.62353515625	2.78
141.102127075195	18097.263671875	9.07
141.112274169922	3000.49243164062	1.5
143.117965698242	4690.75146484375	2.35
145.060546875	39804.20703125	19.95
154.09748840332	199481.4375	100
154.110397338867	6653.892578125	3.34
155.015762329102	4930.830078125	2.47
155.081466674805	134560.96875	67.46
155.117683410645	9135.45166015625	4.58
155.152099609375	3026.45239257812	1.52
157.133438110352	94024.890625	47.13
158.092193603516	6244.7109375	3.13
169.060424804688	5067.861328125	2.54
170.044631958008	96956.9140625	48.6
172.10791015625	36266.9609375	18.18
178.415512084961	2798.56494140625	1.4
182.092483520508	98820.796875	49.54
182.128387451172	56813.08203125	28.48
183.076568603516	32172.50390625	16.13
183.112602233887	49895.705078125	25.01
185.128265380859	24880.546875	12.47
186.08716583252	24211.0078125	12.14
187.071311950684	88360.20703125	44.29
189.123641967773	17734.556640625	8.89
196.948913574219	2996.55834960938	1.5
200.103057861328	19847.759765625	9.95
200.139114379883	16344.5825195312	8.19
201.124221801758	4613.8994140625	2.31
204.097801208496	76574.49609375	38.39
208.096878051758	5119.6318359375	2.57
210.124572753906	14695.6591796875	7.37
211.107757568359	18789.5859375	9.42
225.123199462891	4797.7587890625	2.41
228.134841918945	26519.537109375	13.29
245.35807800293	3679.95971679688	1.84
255.133773803711	6747.7666015625	3.38
272.159423828125	10641.6845703125	5.33
299.171508789062	68947.8515625	34.56
317.116455078125	4209.64306640625	2.11

RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
101.07137298584	142424.026367188	20.63
101.206703186035	3570.3681640625	0.52
102.055252075195	27374.044921875	3.96
108.080657958984	4892.19140625	0.71
110.071418762207	3555.12036132812	0.51
110.096794128418	54158.46875	7.84
110.366577148438	3414.05200195312	0.49
112.07600402832	36202.1142578125	5.24
112.1123046875	27374.921875	3.96
113.071319580078	5805.10498046875	0.84
118.08650970459	23935.267578125	3.47
120.065795898438	58136.41796875	8.42
122.827262878418	3484.9326171875	0.5
128.107086181641	210197.671875	30.44
129.102355957031	82072.0234375	11.89
130.049896240234	16937.451171875	2.45
130.086380004883	199416.578125	28.88
138.091171264648	7357.27392578125	1.07
140.070541381836	5268.96630859375	0.76
141.065765380859	4294.599609375	0.62
142.122650146484	7350.7763671875	1.06
144.101974487305	3663.02099609375	0.53
145.727447509766	2849.14697265625	0.41
155.117385864258	29359.177734375	4.25
155.1181640625	6593.67626953125	0.95
155.306137084961	2754.38598632812	0.4
156.077651977539	3957.36669921875	0.57
157.097229003906	26848.1309814453	3.89
159.076278686523	6903.923828125	1
165.269470214844	2941.64770507812	0.43
173.128372192383	690476.158203125	100
175.107727050781	91529.421875	13.26
183.112777709961	4876.37744140625	0.71
185.092567443848	10005.0098876953	1.45
187.14387512207	13825.490234375	2
189.085006713867	4207.75341796875	0.61
196.677001953125	3836.27905273438	0.56
201.123428344727	73593.9106445312	10.66
201.141998291016	4870.205078125	0.71
203.102630615234	43762.265625	6.34
206.069625854492	3313.53002929688	0.48
207.098205566406	13862.3974609375	2.01
212.083724975586	2866.78637695312	0.42
219.133544921875	27715.28515625	4.01
221.113983154297	5093.689453125	0.74
224.081085205078	4853.96435546875	0.7
229.116897583008	2883.51318359375	0.42
237.601058959961	2892.41748046875	0.42
241.118682861328	6213.60546875	0.9
258.146148681641	25527.23828125	3.7
259.129089355469	6648.86767578125	0.96
263.309234619141	3296.20361328125	0.48
302.170257568359	15380.2099609375	2.23
304.179077148438	2929.642578125	0.42
307.448608398438	2918.53735351562	0.42
320.157135009766	5962.02001953125	0.86
343.174377441406	4363.37353515625	0.63

RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
100.63224029541	2963.869140625	0.38
101.071418762207	155925.477294922	19.93
102.055290222168	22224.041015625	2.84
108.081634521484	10953.9453125	1.4
110.07160949707	5812.294921875	0.74
110.096832275391	50952.4140625	6.51
112.075973510742	33902.9326171875	4.33
112.112701416016	25964.544921875	3.32
112.67554473877	3376.37451171875	0.43
113.071075439453	3899.54760742188	0.5
118.086494445801	18225.576171875	2.33
120.065811157227	55594.7109375	7.11
128.10710144043	230023.0625	29.4
128.354934692383	3170.56494140625	0.41
129.102340698242	105016.234375	13.42
130.050064086914	9219.92553710938	1.18
130.086288452148	215253.265625	27.51
131.081161499023	3706.05786132812	0.47
136.075912475586	3415.15625	0.44
138.090942382812	13147.5576171875	1.68
141.066040039062	5142.6689453125	0.66
142.122909545898	6801.337890625	0.87
144.102233886719	3282.51245117188	0.42
146.079727172852	3270.75537109375	0.42
155.116928100586	3101.03540039062	0.4
155.118057250977	32112.998046875	4.1
156.076416015625	4794.39697265625	0.61
156.100448608398	3721.38208007812	0.48
157.097007751465	24775.6148681641	3.17
159.07682800293	12444.0556640625	1.59
169.59992980957	2906.36572265625	0.37
171.077926635742	3279.56762695312	0.42
173.128379821777	782328.752929688	100
175.107559204102	105894.828125	13.54
183.112289428711	5501.28271484375	0.7
185.092109680176	7670.46264648438	0.98
185.542449951172	2855.73461914062	0.37
185.871612548828	3396.39013671875	0.43
187.072006225586	5646.04931640625	0.72
187.14453125	13237.7275390625	1.69
201.123558044434	90016.916015625	11.51
203.103271484375	37406.94921875	4.78
206.911346435547	3781.48364257812	0.48
207.097763061523	12926.41796875	1.65
219.134170532227	27957.478515625	3.57
224.080871582031	4288.7607421875	0.55
258.145782470703	27850.513671875	3.56
259.127563476562	6199.59521484375	0.79
265.652374267578	3211.76806640625	0.41
276.698638916016	3204.525390625	0.41
279.226867675781	3227.61767578125	0.41
291.824340820312	2872.27758789062	0.37
302.171600341797	14686.783203125	1.88
342.055236816406	3642.53344726562	0.47

RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
129.365707397461	3141.83325195312	52.63
155.72932434082	2785.9228515625	46.67
190.997634887695	3309.103515625	55.44
323.039398193359	5969.2158203125	100

RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
106.13370513916	3051.279296875	23.05
128.50553894043	3386.35693359375	25.58
137.635299682617	2781.98217773438	21.02
144.017776489258	2624.34545898438	19.83
153.065856933594	2935.0458984375	22.17
174.750671386719	2664.54467773438	20.13
179.621505737305	2628.43286132812	19.86
190.996322631836	6637.37841796875	50.14
211.282440185547	2709.78198242188	20.47
212.091339111328	2775.75756835938	20.97
222.567947387695	2769.4775390625	20.92
256.982543945312	3841.45336914062	29.02
305.012542724609	5284.28857421875	39.92
323.039276123047	13236.58203125	100
344.520050048828	3327.75537109375	25.14
348.558624267578	3066.99365234375	23.17

RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281	18136.025390625	100
111.771446228027	2785.8037109375	15.36
117.990272521973	2784.25244140625	15.35
156.076690673828	14272.5439453125	78.7
165.825180053711	2898.11499023438	15.98
202.852157592773	3820.03295898438	21.06
255.132080078125	4374.06005859375	24.12
309.125244140625	6484.82861328125	35.76

RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
102.05542755127	26123.17578125	43.2
109.076393127441	4476.58837890625	7.4
157.133689880371	51649.9677734375	85.42
201.086990356445	60467.7214355469	100
219.097457885742	39047.7158203125	64.58
233.113204956055	43104.4912109375	71.29

RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
102.055435180664	27922.4780273438	36.54
130.049758911133	24178.3735351562	31.64
157.133659362793	76408.0869140625	100
233.113571166992	44630.1259765625	58.41

RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
102.055374145508	34924.125	11.94
105.638916015625	2670.29809570312	0.91
115.054656982422	6235.50390625	2.13
117.057525634766	7535.74072265625	2.58
117.070014953613	3981.421875	1.36
118.06526184082	3313.49340820312	1.13
130.050109863281	5298.71533203125	1.81
130.065170288086	154406.5	52.78
130.162689208984	3056.7685546875	1.04
132.071838378906	3012.13842773438	1.03
132.081115722656	124344.254394531	42.51
132.654556274414	3404.462890625	1.16
142.065338134766	21583.1640625	7.38
144.081016540527	114671.080444336	39.2
146.03205871582	3363.439453125	1.15
148.061050415039	5300.45068359375	1.81
159.091682434082	292531.884277344	100
160.075546264648	34526.1875	11.8
160.095016479492	10559.4853515625	3.61
161.097595214844	4805.8994140625	1.64
170.059982299805	211147.203125	72.18
170.158843994141	3004.7626953125	1.03
172.07551574707	4901.2236328125	1.68
182.887130737305	3075.35620117188	1.05
185.055389404297	3717.88793945312	1.27
187.143936157227	3376.67846679688	1.15
188.070907592773	6617.0166015625	2.26
194.829803466797	3063.95654296875	1.05
200.221343994141	3180.76538085938	1.09
237.655975341797	2828.33325195312	0.97
271.107147216797	3924.17333984375	1.34
278.594848632812	3003.77319335938	1.03
290.107299804688	6318.23876953125	2.16
292.225799560547	2910.02954101562	0.99
299.102294921875	15727.2548828125	5.38
317.113159179688	89027.9609375	30.43
319.119873046875	3982.1943359375	1.36
326.211242675781	3113.96240234375	1.06
341.972106933594	3192.58032226562	1.09
347.064605712891	3606.46557617188	1.23

RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
102.039459228516	3126.5771484375	1.66
102.05541229248	22925.572265625	12.18
115.054595947266	4878.6552734375	2.59
117.05744934082	4621.91650390625	2.46
130.050003051758	4437.884765625	2.36
130.065055847168	50121.8770751953	26.63
132.080993652344	80571.0190429688	42.81
134.146469116211	3342.78857421875	1.78
142.065338134766	25176.822265625	13.38
142.121871948242	2997.10668945312	1.59
144.080917358398	76872.9123535156	40.85
156.029846191406	3091.78295898438	1.64
159.091720581055	188204.9296875	100
160.075439453125	19693.373046875	10.46
160.094833374023	12418.2783203125	6.6
170.059867858887	65065.7559814453	34.57
171.062759399414	3257.57153320312	1.73
175.081741333008	3287.94970703125	1.75
185.056060791016	4413.828125	2.35
187.143753051758	3404.30590820312	1.81
188.07096862793	4698.71533203125	2.5
211.62971496582	2979.23071289062	1.58
237.822662353516	3933.26025390625	2.09
243.971221923828	3058.2705078125	1.62
267.561004638672	3180.29345703125	1.69
275.105682373047	4434.3291015625	2.36
290.108581542969	7415.12744140625	3.94
299.102355957031	15771.7763671875	8.38
317.112731933594	53765.765625	28.57
331.68310546875	3073.66259765625	1.63

RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117	77211.3671875	100
112.417579650879	2861.51879882812	3.71
116.994819641113	14928.2919921875	19.33
120.833572387695	2670.53662109375	3.46
124.93717956543	4491.90380859375	5.82
127.038955688477	18605.169921875	24.1
140.010711669922	17025.10546875	22.05
142.948211669922	6705.46044921875	8.68
145.049789428711	6557.4921875	8.49
162.45671081543	3080.2978515625	3.99
163.060287475586	22311.455078125	28.9
164.930374145508	42782.25390625	55.41
173.020812988281	63736.734375	82.55
178.944793701172	22036.150390625	28.54
215.009567260742	14709.431640625	19.05
218.967132568359	51529.28515625	66.74
236.957992553711	29484.544921875	38.19
244.980163574219	4468.62158203125	5.79
261.036590576172	47865.4765625	61.99
273.154998779297	3246.16064453125	4.2
276.924835205078	5296.65771484375	6.86
316.950531005859	7445.36279296875	9.64
335.071899414062	3603.01391601562	4.67

RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
101.071441650391	38855.85546875	15.57
102.055362701416	15487.4990234375	6.2
106.050285339355	66337.3125	26.57
120.065902709961	29009.529296875	11.62
129.066116333008	60496.7890625	24.23
129.102470397949	10048.8530273438	4.03
130.050033569336	20780.3076171875	8.32
131.117866516113	46905.7756347656	18.79
133.060775756836	12427.3515625	4.98
136.061645507812	90744.3984375	36.35
138.091415405273	14158.41796875	5.67
147.076156616211	5174.88916015625	2.07
154.049865722656	16886.4985351562	6.76
157.061103820801	11410.8273925781	4.57
169.133522033691	34432.833984375	13.79
171.075454711914	14816.5717773438	5.94
173.128326416016	10818.0096435547	4.33
183.113021850586	27507.544921875	11.02
187.144248962402	44250.6684570312	17.73
196.144470214844	249633.48046875	100
197.128448486328	104142.390625	41.72
199.071197509766	12615.224609375	5.05
200.05534362793	19542.0102539062	7.83
200.139198303223	16877.7907714844	6.76
211.107528686523	22957.8161621094	9.2
214.154998779297	81418.5380859375	32.62
216.097595214844	94867.9609375	38
217.081878662109	45287.48046875	18.14
224.139167785645	42035.3784179688	16.84
225.123306274414	20626.63671875	8.26
228.134223937988	7684.0546875	3.08
230.113746643066	16533.8125	6.62
234.108215332031	17959.0493164062	7.19
242.15062713623	17147.7495117188	6.87
329.181610107422	16518.06640625	6.62
347.136184692383	4085.76953125	1.64

RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
101.071472167969	45171.87890625	15.13
102.055507659912	11715.1706542969	3.92
106.050277709961	94428.2109375	31.63
119.081886291504	20982.5908203125	7.03
120.065902709961	44412.1796875	14.88
129.065979003906	17099.861328125	5.73
129.10262298584	6296.30126953125	2.11
130.049995422363	43451.9609375	14.55
131.117980957031	70131.5363769531	23.49
133.060958862305	7111.97705078125	2.38
136.061737060547	77739.6875	26.04
138.091125488281	20410.3193359375	6.84
142.123107910156	4127.76293945312	1.38
147.076416015625	37106.916015625	12.43
155.117904663086	11958.1408691406	4.01
169.133430480957	38866.642578125	13.02
171.076217651367	17129.9819335938	5.74
173.128471374512	27745.3078613281	9.29
183.112846374512	22428.4895019531	7.51
187.144104003906	26486.3369140625	8.87
195.076560974121	4683.19836425781	1.57
196.144493103027	298536.97265625	100
197.127998352051	244996.711914062	82.07
199.071243286133	31779.052734375	10.64
200.139312744141	21929.404296875	7.35
211.108215332031	27270.3000488281	9.13
214.154899597168	117050.339355469	39.21
216.097808837891	64064.9287109375	21.46
217.081855773926	51523.7978515625	17.26
225.123397827148	34381.244140625	11.52
228.13459777832	7211.38134765625	2.42
234.108520507812	27310.677734375	9.15
242.149490356445	26381.802734375	8.84
329.181365966797	6031.48583984375	2.02

RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
105.000904083252	16339.5595703125	2.95
105.978302001953	16388.6499023438	2.96
117.996154785156	6805.88110351562	1.23
120.081001281738	12795.6015625	2.31
122.027229309082	553689.875	100
130.049987792969	83805.9453125	15.14
131.993957519531	7682.41979980469	1.39
153.065650939941	19282.65625	3.48
155.081192016602	14691.1552734375	2.65
177.999130249023	88241.15625	15.94
181.060745239258	13317.8837890625	2.41
185.037841796875	56057.61328125	10.12
195.025650024414	155284.953125	28.05
199.071708679199	22317.4033203125	4.03
205.994300842285	15936.7641601562	2.88
223.020401000977	77419.640625	13.98
231.043319702148	218621.484375	39.48
289.030120849609	19431.6870117188	3.51
335.035934448242	6131.04125976562	1.11

RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.055809020996	3488.69775390625	0.63
105.00089263916	16334.1181640625	2.96
105.978260040283	15315.5444335938	2.77
114.001266479492	4553.93688964844	0.82
117.995872497559	6745.97436523438	1.22
120.081207275391	13251.1450195312	2.4
122.027244567871	552551.75	100
130.050048828125	89298.3984375	16.16
153.065902709961	21011.271484375	3.8
155.081451416016	13185.5791015625	2.39
159.021842956543	3775.62109375	0.68
177.998962402344	79399.4765625	14.37
181.061080932617	6710.4765625	1.21
185.03791809082	60947.17578125	11.03
195.025588989258	165717.125	29.99
199.071365356445	30928.1953125	5.6
205.993774414062	10139.4860839844	1.84
223.020645141602	73948.546875	13.38
231.04328918457	206556.171875	37.38
289.031402587891	22851.3984375	4.14
335.03662109375	9595.59008789062	1.74

RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223	12111.5087890625	4.67
107.049629211426	4299.3486328125	1.66
110.023170471191	3329.40161132812	1.28
113.107704162598	4920.34716796875	1.9
116.034530639648	7970.45849609375	3.07
116.070457458496	3458.05126953125	1.33
116.985847473145	13577.693359375	5.23
119.073257446289	52893.6640625	20.38
130.049957275391	20132.3671875	7.76
133.060897827148	144405.171875	55.65
134.060043334961	17994.07421875	6.93
134.981506347656	5619.01708984375	2.17
135.068466186523	23966.64453125	9.24
138.09162902832	13969.5419921875	5.38
141.102188110352	37979.31640625	14.64
143.118011474609	7567.67626953125	2.92
147.076568603516	19166.4921875	7.39
155.117233276367	6305.6201171875	2.43
156.102005004883	36974.96875	14.25
158.013305664062	4057.98681640625	1.56
165.070190429688	5099.9306640625	1.97
171.112991333008	4143.97216796875	1.6
173.092239379883	15757.16796875	6.07
179.085739135742	7024.31640625	2.71
181.064788818359	5268.21240234375	2.03
181.101837158203	5614.2802734375	2.16
183.080139160156	12282.3447265625	4.73
183.113555908203	29961.744140625	11.55
184.096923828125	12666.150390625	4.88
187.075881958008	4133.361328125	1.59
187.142852783203	3805.51293945312	1.47
188.072265625	11006.3916015625	4.24
189.04345703125	4672.9296875	1.8
191.085342407227	22742.767578125	8.76
194.072357177734	13341.189453125	5.14
195.080490112305	19792.763671875	7.63
201.123229980469	259482.203125	100
207.079467773438	39465.890625	15.21
209.096343994141	56589.96875	21.81
210.067993164062	4406.3505859375	1.7
211.075164794922	20023.044921875	7.72
213.090377807617	18122.58984375	6.98
215.072402954102	3484.60229492188	1.34
219.079452514648	26361.6953125	10.16
221.060852050781	4412.328125	1.7
222.067459106445	3540.63134765625	1.36
223.074951171875	7758.408203125	2.99
224.080169677734	7972.9208984375	3.07
225.090362548828	25800.498046875	9.94
229.083251953125	3768.3662109375	1.45
229.118225097656	12735.6953125	4.91
230.070190429688	5364.15283203125	2.07
235.075057983398	126146.1484375	48.61
237.090667724609	160906.78125	62.01
239.069213867188	14495.7060546875	5.59
240.101486206055	4774.25439453125	1.84
241.085800170898	46825.71484375	18.05
242.118072509766	7847.2568359375	3.02
248.07975769043	6978.37646484375	2.69
248.124008178711	5452.91552734375	2.1
252.101409912109	75927.4921875	29.26
253.086029052734	26955.53515625	10.39
254.117233276367	172187.140625	66.36
256.095886230469	16094.89453125	6.2
256.129821777344	3579.3505859375	1.38
257.084869384766	6229.66748046875	2.4
263.070037841797	17579.080078125	6.77
265.084991455078	22661.712890625	8.73
269.128082275391	117529.4765625	45.29
270.111968994141	75451.5546875	29.08
271.095458984375	6631.2734375	2.56
280.097412109375	8217.4287109375	3.17
281.081176757812	37312.8984375	14.38
281.109832763672	5784.72265625	2.23
283.096374511719	65701.3984375	25.32
298.107055664062	90345.890625	34.82
299.091491699219	8044.08203125	3.1
300.122497558594	13494.9658203125	5.2
315.133636474609	233480.109375	89.98
316.117401123047	35712.87890625	13.76
319.153411865234	5623.4189453125	2.17
327.087799072266	5716.10888671875	2.2
343.513671875	4175.29833984375	1.61
344.113220214844	18831.517578125	7.26
361.139190673828	34313.515625	13.22

RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.071388244629	21639.20703125	9.06
102.055397033691	133039.03125	55.68
116.071235656738	6828.22705078125	2.86
120.065765380859	130987.234375	54.82
130.049713134766	31560.658203125	13.21
140.070526123047	15615.0712890625	6.53
142.122497558594	13916.052734375	5.82
143.118209838867	4314.509765625	1.81
148.060516357422	5441.0029296875	2.28
152.107116699219	3751.466796875	1.57
170.118240356445	7807.0615234375	3.27
185.091690063477	8135.95751953125	3.4
187.144073486328	89444.8828125	37.43
197.12907409668	16842.912109375	7.05
213.086547851562	81395.3359375	34.06
215.138931274414	238945.421875	100
231.097518920898	133114.140625	55.71
231.119110107422	6252.3779296875	2.62
231.143371582031	3239.9208984375	1.36
242.328903198242	3181.13891601562	1.33
243.133941650391	51009.54296875	21.35
249.107604980469	10863.931640625	4.55

RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071533203125	23256.37109375	10.65
102.055381774902	115666.3125	52.95
102.202476501465	3083.99609375	1.41
112.222114562988	3042.80590820312	1.39
120.065734863281	114522.625	52.43
130.049789428711	26518.72265625	12.14
140.070571899414	7451.79248046875	3.41
142.122940063477	7232.68798828125	3.31
143.118148803711	3675.23364257812	1.68
148.061187744141	3808.60888671875	1.74
154.849838256836	3004.14819335938	1.38
169.06022644043	4621.54443359375	2.12
170.11799621582	7611.681640625	3.48
185.09260559082	14651.4423828125	6.71
187.144119262695	120661.4453125	55.24
197.129119873047	4198.2587890625	1.92
202.127166748047	4503.88134765625	2.06
213.087188720703	76450.1328125	35
215.139007568359	218449.890625	100
231.097671508789	138937.828125	63.6
238.79475402832	3672.62524414062	1.68
243.133636474609	43720.54296875	20.01
249.107650756836	5705.5341796875	2.61

RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.313407897949	6955.587890625	2.46
103.620452880859	5906.43359375	2.09
119.049507141113	64195.64453125	22.75
120.495223999023	7355.00341796875	2.61
123.044242858887	108771.984375	38.55
124.589881896973	6751.685546875	2.39
136.07568359375	282181.375	100
147.044326782227	42011.515625	14.89
152.85009765625	7171.017578125	2.54
165.054473876953	226403.40625	80.23
182.081146240234	131745.671875	46.69
215.139312744141	8024.45361328125	2.84
216.112915039062	12873.7197265625	4.56
216.143112182617	8893.7724609375	3.15
351.907806396484	7833.08203125	2.78
362.615264892578	7317.9599609375	2.59

RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
119.049301147461	70843.5703125	21.06
123.044204711914	107581.75	31.98
136.075729370117	336374.71875	100
147.043792724609	58860.91015625	17.5
160.325393676758	6112.95458984375	1.82
165.054580688477	253447.875	75.35
182.081176757812	139566.4375	41.49
216.112899780273	12982.91015625	3.86
246.316207885742	5869.61962890625	1.74
253.381652832031	6271.06396484375	1.86
353.493469238281	6891.98046875	2.05

RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758	3462.68896484375	100
117.139762878418	3111.56518554688	89.86
141.411041259766	2775.10424804688	80.14
159.579620361328	2853.40112304688	82.4
165.934677124023	2729.99926757812	78.84

RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.071388244629	10320.2995605469	12.87
102.055366516113	13112.5480957031	16.36
116.034637451172	3510.90710449219	4.38
129.066009521484	15192.037109375	18.95
129.102279663086	13733.3583984375	17.13
130.049987792969	80171.9140625	100
130.086296081543	5697.1201171875	7.11
133.060890197754	13363.5390625	16.67
134.044990539551	19081.3818359375	23.8
138.091339111328	3703.9326171875	4.62
141.102409362793	13339.2260742188	16.64
147.076431274414	57417.9453125	71.62
148.060569763184	4422.49047851562	5.52
183.113189697266	5971.2109375	7.45
187.107246398926	36474.6630859375	45.5
196.144485473633	13343.3974609375	16.64
197.128677368164	16694.6728515625	20.82
200.139434814453	7096.67138671875	8.85
201.123291015625	49165.94921875	61.33
215.139579772949	31059.5698242188	38.74
229.11856842041	7129.09887695312	8.89

RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.071418762207	15644.1923828125	37.42
102.055549621582	26777.037109375	64.04
129.066070556641	6207.2783203125	14.85
129.10237121582	12822.3798828125	30.67
130.049926757812	37559.9716796875	89.83
133.060806274414	14907.283203125	35.65
134.044662475586	5043.2861328125	12.06
138.091209411621	4456.18994140625	10.66
141.102203369141	10635.4230957031	25.44
147.076293945312	41811.7578125	100
148.060348510742	4282.16796875	10.24
155.117980957031	10163.3474121094	24.31
183.113204956055	16438.5219726562	39.32
187.107887268066	23889.115234375	57.13
196.144416809082	17163.5512695312	41.05
197.128570556641	21672.10546875	51.83
200.139213562012	24325.0087890625	58.18
201.123519897461	21752.84765625	52.03
215.13939666748	15364.1811523438	36.75
229.117965698242	6342.74047851562	15.17
244.092918395996	9322.70654296875	22.3

RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.766708374023	3929.609375	7.41
117.806762695312	3366.19604492188	6.35
118.686012268066	3622.3388671875	6.83
123.743171691895	3217.89379882812	6.07
125.071006774902	5570.35595703125	10.5
128.317962646484	2899.56469726562	5.47
136.075881958008	20010.845703125	37.73
155.045272827148	3647.17114257812	6.88
165.054244995117	5754.60986328125	10.85
167.081008911133	6179.26220703125	11.65
175.066543579102	3524.22631835938	6.64
185.092147827148	53042.44140625	100
196.061447143555	4606.38916015625	8.68
213.08674621582	5382.7021484375	10.15
279.134704589844	22566.8359375	42.54
317.111999511719	7535.61669921875	14.21
359.123138427734	5193.3125	9.79

RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
125.071266174316	18474.486328125	35.71
136.07585144043	26903.927734375	52
142.836349487305	3245.5166015625	6.27
147.454162597656	3399.47290039062	6.57
151.377349853516	3015.4287109375	5.83
167.082138061523	5944.7177734375	11.49
182.081329345703	4438.41357421875	8.58
185.091857910156	51733.65234375	100
196.059860229492	4624.06640625	8.94
211.785034179688	3312.98022460938	6.4
213.087020874023	7644.798828125	14.78
243.112808227539	6943.72216796875	13.42
243.903228759766	3231.54345703125	6.25
279.133819580078	18169.6484375	35.12
317.114227294922	13560.7890625	26.21
359.126098632812	3799.70556640625	7.34
394.346771240234	3509.42309570312	6.78

RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
100.988975524902	47076.8515625	1.12
108.061096191406	3763.66381835938	0.09
109.599235534668	2997.06420898438	0.07
116.995063781738	70216.3365478516	1.67
124.999984741211	42946.36328125	1.02
136.999877929688	238328.71875	5.67
140.010681152344	93211.8828125	2.22
140.528503417969	8499.00390625	0.2
155.01033782959	4202327.1796875	100
156.014068603516	18942.033203125	0.45
157.014785766602	85852.5703125	2.04
159.085784912109	3452.07983398438	0.08
169.349212646484	3243.4013671875	0.08
173.02074432373	342223.037841797	8.14
173.036026000977	18195.396484375	0.43
173.584411621094	3040.2529296875	0.07
175.025650024414	7430.17431640625	0.18
178.950942993164	31425.779296875	0.75
193.485229492188	3269.10034179688	0.08
196.037170410156	44366.0078125	1.06
201.402801513672	7493.45556640625	0.18
211.036468505859	265549.441650391	6.32
213.640502929688	9425.62890625	0.22
216.965560913086	144223.203125	3.43
229.04704284668	521291.78125	12.4
231.051712036133	6051.41162109375	0.14
234.976585388184	311908.163330078	7.42
236.98127746582	5809.45556640625	0.14
247.057693481445	135150.9375	3.22
291.002990722656	192032.71875	4.57
309.012908935547	35465.66796875	0.84
311.400085449219	10430.2568359375	0.25
376.881713867188	8704.376953125	0.21

RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.988807678223	40817.30859375	0.95
101.309761047363	3056.51245117188	0.07
116.995010375977	152569.53125	3.57
123.777450561523	8107.2958984375	0.19
124.999740600586	60736.56640625	1.42
136.999847412109	264684	6.19
140.010818481445	98667.4140625	2.31
140.450241088867	8842.6044921875	0.21
141.789901733398	3405.86743164062	0.08
155.010330200195	4279122.8828125	100
156.01383972168	16251.8291015625	0.38
157.014694213867	89120.7421875	2.08
173.020904541016	363787.670166016	8.5
175.025650024414	12913.28515625	0.3
178.950073242188	34890.97265625	0.82
195.501876831055	7862.93017578125	0.18
196.036972045898	55461.46484375	1.3
211.036682128906	265916.063476562	6.21
213.039443969727	4484.9384765625	0.1
216.965789794922	140906.8125	3.29
222.872299194336	7800.2646484375	0.18
229.047004699707	251942.129150391	5.89
229.070068359375	19001.33984375	0.44
231.051651000977	4658.02783203125	0.11
234.976547241211	646214.5	15.1
236.980819702148	4265.56103515625	0.1
247.057281494141	127103.421875	2.97
254.277374267578	4000.4482421875	0.09
257.992340087891	16358.1513671875	0.38
291.002960205078	215600.65625	5.04
309.01318359375	13654.2666015625	0.32
364.542114257812	7702.04541015625	0.18
373.381866455078	3680.00122070312	0.09
404.745391845703	7731.3017578125	0.18

RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
136.051010131836	4214.84375	1.66
136.061798095703	154229.46875	60.57
137.045776367188	254645.9375	100
152.028915405273	3706.61962890625	1.46
176.857574462891	3244.943359375	1.27
191.558868408203	3635.75805664062	1.43
215.409362792969	3903.9443359375	1.53
254.295944213867	4236.8359375	1.66

RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
136.061737060547	186923.140625	67.72
137.045791625977	276035.78125	100
149.350723266602	2960.25122070312	1.07
155.559341430664	3138.55590820312	1.14
207.745498657227	2866.4462890625	1.04
305.455352783203	3670.34033203125	1.33

RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875	29241.109375	5.9
104.053215026855	36839.7578125	7.44
109.02864074707	18452.52734375	3.72
111.270988464355	3561.50805664062	0.72
116.052536010742	3233.939453125	0.65
116.070777893066	13699.947265625	2.77
126.055152893066	96099.703125	19.4
127.451728820801	3604.42553710938	0.73
130.050262451172	4331.92431640625	0.87
132.102096557617	40127.29296875	8.1
138.054977416992	495429.3125	100
143.08235168457	5169.75390625	1.04
144.0654296875	110722.25	22.35
144.076126098633	5807.7001953125	1.17
159.075912475586	12614.484375	2.55
161.074722290039	4780.4208984375	0.96
163.027908325195	3617.16259765625	0.73
168.065414428711	104829.1171875	21.16
171.076583862305	7918.15283203125	1.6
173.12809753418	6250.19384765625	1.26
179.168167114258	3541.37573242188	0.71
186.075805664062	92374.96875	18.65
187.071105957031	19836.36328125	4
189.06901550293	20552.5390625	4.15
189.086181640625	6041.65234375	1.22
201.086990356445	23055.71875	4.65
270.140502929688	3485.42749023438	0.7
276.108459472656	36373.86328125	7.34
293.534423828125	3759.82836914062	0.76
302.942840576172	3783.8955078125	0.76
344.885498046875	3337.09936523438	0.67

RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504	3460.662109375	2.89
130.050003051758	23700.412109375	19.76
143.118316650391	6467.0634765625	5.39
147.076400756836	57435.73046875	47.89
171.114654541016	3607.89379882812	3.01
187.107620239258	12488.6435546875	10.41
212.347091674805	2953.01245117188	2.46
227.102462768555	13762.5078125	11.47
244.129257202148	119940.1875	100
291.886047363281	3740.046875	3.12
299.767974853516	4064.77465820312	3.39

RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254	21183.01171875	8.79
110.024345397949	4356.50732421875	1.81
115.050491333008	95092.8828125	39.44
115.058029174805	5113.0302734375	2.12
125.035163879395	3798.44970703125	1.58
128.03466796875	7057.6240234375	2.93
129.066192626953	14344.888671875	5.95
132.076797485352	241117.15625	100
136.039596557617	19952.20703125	8.27
138.091293334961	7483.42236328125	3.1
139.050628662109	14222.2255859375	5.9
139.131530761719	3395.9853515625	1.41
153.06575012207	6803.0126953125	2.82
156.076614379883	6305.38037109375	2.62
164.034301757812	8484.1953125	3.52
167.044952392578	8397.5390625	3.48
170.983276367188	3608.68090820312	1.5
181.060546875	27577.30859375	11.44
182.129257202148	23290.46875	9.66
183.112838745117	27057.6171875	11.22
183.282043457031	3755.23095703125	1.56
184.071365356445	23913.513671875	9.92
185.092208862305	13970.9443359375	5.79
198.087966918945	5590.96142578125	2.32
201.086441040039	5095.77099609375	2.11
209.055572509766	59876.9453125	24.83
211.107772827148	12975.3623046875	5.38
213.087799072266	5400.66064453125	2.24
215.114074707031	5145.68017578125	2.13
220.108795166016	14700.2373046875	6.1
221.093078613281	4728.6259765625	1.96
226.082061767578	96564.5859375	40.05
226.604354858398	3716.79638671875	1.54
237.134994506836	4390.27392578125	1.82
238.118011474609	13940.3623046875	5.78
243.108535766602	103141.328125	42.78
263.102355957031	24783.052734375	10.28
266.114227294922	19456.26953125	8.07
279.144805908203	32799.67578125	13.6
280.128326416016	29510.955078125	12.24
283.140472412109	6341.9501953125	2.63
285.156372070312	5746.60009765625	2.38
303.174591064453	3790.90161132812	1.57
304.180053710938	17383.96875	7.21
308.125305175781	15675.556640625	6.5
324.118499755859	8504.177734375	3.53
325.152770996094	6104.4619140625	2.53
342.175933837891	6313.189453125	2.62
372.336669921875	3619.55493164062	1.5
382.172210693359	4940.5458984375	2.05

RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055618286133	3558.69995117188	20.47
120.081420898438	3910.62768554688	22.49
132.10188293457	4685.72998046875	26.95
139.996002197266	3161.169921875	18.18
164.107666015625	5133.0185546875	29.52
169.504211425781	3314.57250976562	19.06
230.140182495117	3358.00244140625	19.31
241.255187988281	3994.02172851562	22.97
243.135986328125	4222.09765625	24.28
339.154357910156	17388.83984375	100
387.176788330078	4423.681640625	25.44

RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
120.080558776855	4530.3798828125	17.86
132.1025390625	3071.50122070312	12.11
152.552886962891	3656.74609375	14.41
164.107437133789	5435.71533203125	21.43
174.759521484375	3360.31762695312	13.25
243.135345458984	3760.61889648438	14.82
244.20588684082	3930.2548828125	15.49
267.45654296875	4267.03759765625	16.82
339.155120849609	25369.70703125	100
404.268035888672	3815.27880859375	15.04
438.548736572266	3631.70874023438	14.32
442.898986816406	3885.36962890625	15.31

RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812	46732.83203125	5.16
102.055374145508	88983.625	9.83
103.054443359375	24983.80859375	2.76
105.530052185059	3419.52978515625	0.38
110.183616638184	3628.88647460938	0.4
120.081016540527	905217.25	100
129.066268920898	31941.962890625	3.53
130.049987792969	396376.3125	43.79
131.049407958984	5914.91162109375	0.65
147.076416015625	280807.375	31.02
172.265274047852	3955.26342773438	0.44
186.091079711914	48435.109375	5.35
195.076812744141	14915.5986328125	1.65
204.101287841797	5574.19091796875	0.62
206.006805419922	3512.30712890625	0.39
213.086929321289	7143.0380859375	0.79
223.071517944336	24099.07421875	2.66
231.111724853516	4500.54296875	0.5
240.097366333008	25176.005859375	2.78
241.081497192383	67114.1484375	7.41
249.123306274414	153377.234375	16.94
258.108184814453	74684.1171875	8.25
276.116180419922	4201.1201171875	0.46
277.118377685547	22414.9140625	2.48
410.809265136719	3803.65478515625	0.42

RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
100.719017028809	3763.74951171875	0.57
109.076595306396	20442.921875	3.11
110.071876525879	18479.02734375	2.81
112.021877288818	72387.22265625	11.01
114.025039672852	16686.34765625	2.54
114.037719726562	11003.4890136719	1.67
122.071762084961	6811.41235351562	1.04
126.549896240234	3256.05395507812	0.5
127.032592773438	448684.75	68.27
128.040390014648	657266.875	100
129.048179626465	55547.58203125	8.45
136.077117919922	5078.5029296875	0.77
136.087356567383	18493.7109375	2.81
137.094940185547	28210.2763671875	4.29
138.102676391602	25823.4453125	3.93
139.032333374023	74346.296875	11.31
140.147064208984	3347.60473632812	0.51
141.048072814941	133764.0234375	20.35
145.079452514648	3976.85620117188	0.61
155.081420898438	31612.9091796875	4.81
156.059188842773	3926.3798828125	0.6
160.03018951416	27253.384765625	4.15
164.081840515137	6521.48608398438	0.99
167.02758026123	7541.39672851562	1.15
168.059814453125	8062.05712890625	1.23
169.067504882812	5221.84265136719	0.79
170.074600219727	141300.9453125	21.5
182.092414855957	361618.75	55.02
184.108306884766	20098.4853515625	3.06
185.037666320801	78874.28125	12
200.7451171875	3717.48681640625	0.57
208.914321899414	3762.73291015625	0.57
212.58805847168	3808.69091796875	0.58
214.06436920166	39215.94140625	5.97
215.071594238281	30723.140625	4.67
215.073211669922	13744.177734375	2.09
216.080017089844	236565.921875	35.99
217.347595214844	4307.0146484375	0.66
220.97737121582	4221.736328125	0.64
328.149810791016	4235.30517578125	0.64
429.13703918457	48336.736328125	7.35
429.189208984375	7144.87353515625	1.09
443.335296630859	3914.4736328125	0.6

RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
100.022125244141	4625.44140625	0.61
107.576271057129	4735.4990234375	0.62
109.076454162598	20519.05859375	2.68
110.071571350098	11008.3984375	1.44
110.401245117188	3418.24340820312	0.45
112.021862030029	87604.24609375	11.46
113.366981506348	3165.77563476562	0.41
114.024726867676	6157.892578125	0.81
114.03742980957	12645.9365234375	1.65
115.541198730469	3385.00244140625	0.44
121.469749450684	3152.97924804688	0.41
122.071521759033	6221.669921875	0.81
126.233474731445	3327.49194335938	0.44
127.032573699951	493592.96875	64.58
128.040382385254	764253.75	100
129.048187255859	59057.240234375	7.73
129.066558837891	4622.013671875	0.6
131.77490234375	3932.56909179688	0.51
136.077026367188	5215.736328125	0.68
136.086791992188	24540.8828125	3.21
137.094818115234	36608.92578125	4.79
138.102523803711	30790.3271484375	4.03
139.032440185547	79956.83984375	10.46
140.118263244629	5251.27661132812	0.69
141.048011779785	153528.84375	20.09
142.019592285156	3923.31298828125	0.51
155.081085205078	37450.2578125	4.9
155.081878662109	42803.56640625	5.6
156.059112548828	3953.724609375	0.52
158.311553955078	3326.94677734375	0.44
160.02978515625	27990.0966796875	3.66
160.364395141602	3934.6845703125	0.51
164.081848144531	7248.45434570312	0.95
167.027755737305	11118.9333496094	1.45
168.05908203125	4920.30078125	0.64
170.074562072754	167438.1875	21.91
182.092376708984	389782	51
184.107955932617	24972.748046875	3.27
185.037872314453	87189.30859375	11.41
192.237030029297	4258.80029296875	0.56
214.063896179199	41023.2734375	5.37
215.072593688965	25522.125	3.34
216.080032348633	244054.8359375	31.93
429.137741088867	48286.349609375	6.32
429.190673828125	6378.42626953125	0.83

RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266	3498.04321289062	3.12
126.055046081543	4136.9013671875	3.69
198.05632019043	3261.10668945312	2.91
211.105438232422	20831.2734375	18.6
238.933578491211	3566.369140625	3.18
308.157409667969	49625.7265625	44.32
308.725555419922	3355.22119140625	3
391.194641113281	36035.12109375	32.18
419.187896728516	22114.62890625	19.75
436.216918945312	111983.46875	100

RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
132.101959228516	26250.365234375	82.02
147.764419555664	3555.626953125	11.11
173.128616333008	14910.4609375	46.59
219.134216308594	19101.32421875	59.68
237.121032714844	7274.22998046875	22.73
241.079193115234	6411.599609375	20.03
272.117065429688	3352.75439453125	10.48
338.132080078125	19161.25	59.87
434.605041503906	3691.54809570312	11.53
437.200073242188	32005.328125	100

RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.581962585449	3264.87109375	10.21
116.071166992188	3482.65063476562	10.89
132.102020263672	19473.271484375	60.91
140.506622314453	3661.59790039062	11.45
166.32194519043	3513.9169921875	10.99
173.128753662109	15184.3408203125	47.5
190.630355834961	3462.4130859375	10.83
219.134170532227	18775.388671875	58.73
223.021774291992	3237.18212890625	10.13
237.121124267578	13793.3681640625	43.15
241.079345703125	14506.5341796875	45.38
272.986541748047	3474.1796875	10.87
298.806793212891	3269.32861328125	10.23
319.409149169922	3631.1552734375	11.36
328.813140869141	3904.8525390625	12.21
338.132141113281	23234.115234375	72.68
437.202575683594	31969.298828125	100

RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
173.128677368164	4687.68310546875	10.24
242.185913085938	4649.87841796875	10.16
431.172515869141	3883.38818359375	8.48
452.188873291016	45768.69140625	100

RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.97029876709	3784.47021484375	9.16
104.049896240234	3122.90185546875	7.56
116.335182189941	3076.12817382812	7.45
116.576026916504	2942.82885742188	7.12
173.128372192383	19179.625	46.43
183.460662841797	3233.1337890625	7.83
452.1904296875	41310.8359375	100

RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
112.037246704102	77182.6015625	4.57
150.591278076172	5008.4482421875	0.3
153.052520751953	54224.6796875	3.21
194.079025268555	6284.025390625	0.37
224.089447021484	78458.5234375	4.65
242.099761962891	1689058.875	100

RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
108.938446044922	3487.57153320312	0.29
110.10814666748	3973.40063476562	0.33
112.037155151367	50994.21484375	4.27
143.304336547852	4037.703125	0.34
153.052108764648	29027.23828125	2.43
194.078918457031	4671.78271484375	0.39
224.089462280273	48872.16015625	4.09
242.09977722168	1194436.5	100
483.839416503906	4609.6552734375	0.39

RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168	25408.091796875	7.69
114.073616027832	4833.80419921875	1.46
115.087074279785	4629.81689453125	1.4
116.070701599121	7154.1357421875	2.16
118.086708068848	16256.9169921875	4.92
120.065902709961	45274.0078125	13.7
127.086898803711	6351.52294921875	1.92
129.102325439453	330451.9375	100
130.050109863281	20902.541015625	6.33
139.086563110352	4282.58251953125	1.3
141.065887451172	19794.552734375	5.99
143.081634521484	4180.470703125	1.27
145.060836791992	12183.693359375	3.69
155.082183837891	6239.6240234375	1.89
155.117782592773	16064.8671875	4.86
157.097106933594	126526.3125	38.29
159.076431274414	88771.7109375	26.86
169.824691772461	3394.9814453125	1.03
173.09196472168	47060.4453125	14.24
175.107482910156	14841.31640625	4.49
183.076766967773	6105.44970703125	1.85
183.113021850586	14382.08203125	4.35
187.071426391602	43003.76171875	13.01
187.107849121094	41273.53125	12.49
191.102890014648	6334.61572265625	1.92
215.102142333984	27825.716796875	8.42
252.097564697266	4154.2255859375	1.26
262.139984130859	4305.97509765625	1.3
270.107604980469	18771.7109375	5.68
272.124145507812	107939.2109375	32.66
274.102722167969	5811.99951171875	1.76
288.119079589844	46286.41015625	14.01
359.028900146484	14643.9267578125	4.43

RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.055404663086	20465.25	11.34
102.06177520752	3275.78784179688	1.82
103.278198242188	3364.96044921875	1.86
112.885681152344	3330.005859375	1.85
116.070892333984	18159.37890625	10.06
126.054763793945	43490.20703125	24.1
127.058601379395	15861.7431640625	8.79
130.049987792969	19434.638671875	10.77
131.052932739258	3582.9775390625	1.99
138.054931640625	180482.1875	100
139.058502197266	99697.390625	55.24
144.065490722656	49917.9921875	27.66
145.068832397461	21013.943359375	11.64
148.06037902832	60128.3203125	33.32
149.063781738281	16193.435546875	8.97
164.992126464844	3413.22827148438	1.89
168.065734863281	34263.20703125	18.98
169.069137573242	19527.5078125	10.82
186.076034545898	28047.16015625	15.54
187.079391479492	15926.552734375	8.82
218.489898681641	3360.4560546875	1.86
276.075775146484	5057.33740234375	2.8
292.791442871094	3937.0400390625	2.18
302.142669677734	24162.619140625	13.39
396.660095214844	3955.03051757812	2.19

RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055328369141	21638.3720703125	9.68
103.568260192871	3338.787109375	1.49
109.02855682373	5442.65234375	2.43
116.070835113525	21049.765625	9.41
117.074157714844	4382.4052734375	1.96
126.055213928223	41902.8525390625	18.74
127.058479309082	14950.4484863281	6.69
130.050033569336	14948.8615722656	6.69
138.054969787598	223585.640625	100
139.058395385742	101133.3359375	45.23
144.065582275391	54659.2109375	24.45
145.068962097168	24206.9794921875	10.83
148.060363769531	70912.591796875	31.72
149.06404876709	22971.0654296875	10.27
168.065612792969	34680.978515625	15.51
169.069068908691	26441.759765625	11.83
186.076217651367	28306.1328125	12.66
187.079689025879	22004.34375	9.84
199.405822753906	3979.18115234375	1.78
241.122634887695	3873.60595703125	1.73
259.666381835938	4058.85961914062	1.82
267.132629394531	3835.806640625	1.72
276.075805664062	5290.05908203125	2.37
301.13948059082	13626.3889160156	6.09
302.141830444336	26676.0341796875	11.93
360.640808105469	4196.35400390625	1.88
480.125091552734	3905.12133789062	1.75

RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
103.690208435059	5716.66162109375	0.05
112.050834655762	10987300	100
174.621200561523	5244.80419921875	0.05
200.266555786133	5990.37744140625	0.05
244.092468261719	104115.34375	0.95
448.8837890625	6051.86181640625	0.06

RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
112.050857543945	12582074	100
244.092895507812	124155.421875	0.99
294.906677246094	6473.75732421875	0.05

RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055335998535	154721.296875	15
102.392883300781	3496.21337890625	0.34
108.04434967041	4591.63720703125	0.45
109.028770446777	37006.1171875	3.59
112.050483703613	5202.08544921875	0.5
114.055534362793	7487.91796875	0.73
116.070945739746	152841.71875	14.82
126.055137634277	384054.9375	37.24
127.038932800293	16765.65234375	1.63
130.049896240234	134547.890625	13.05
131.064346313477	4367.2939453125	0.42
133.538024902344	3557.1923828125	0.34
134.355972290039	4310.93603515625	0.42
138.054977416992	1031208.0625	100
140.379119873047	4150.32763671875	0.4
144.054061889648	6955.7412109375	0.67
144.065582275391	279825.71875	27.14
148.060394287109	517862.25	50.22
168.051147460938	6748.05224609375	0.65
168.065536499023	166781.046875	16.17
186.076080322266	123645.5625	11.99
219.097274780273	9423.3818359375	0.91
230.102645874023	6362.16259765625	0.62
258.096160888672	9424.5302734375	0.91
285.323272705078	4496.87939453125	0.44
291.116821289062	6737.97021484375	0.65
301.107269287109	5462.4970703125	0.53
301.138977050781	93043.8828125	9.02
319.864624023438	4290.947265625	0.42
329.134429931641	7357.294921875	0.71
426.685913085938	4104.65283203125	0.4

RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
101.02392578125	4665.49853515625	0.46
102.05541229248	139830.640625	13.9
108.044906616211	7338.142578125	0.73
109.028587341309	34949.8125	3.47
110.060516357422	4515.4990234375	0.45
114.055053710938	8607.400390625	0.86
116.070930480957	143212.125	14.24
126.055122375488	382392.125	38.01
127.039169311523	22511.798828125	2.24
130.049911499023	114702.28125	11.4
136.169921875	4170.79638671875	0.41
138.054992675781	1006045.75	100
144.065567016602	271017.65625	26.94
148.060394287109	530132.8125	52.69
150.054046630859	3918.6318359375	0.39
168.065612792969	182116.0625	18.1
186.076141357422	123048.53125	12.23
197.289779663086	4408.47607421875	0.44
219.09797668457	7606.20068359375	0.76
230.102798461914	9371.7431640625	0.93
239.558517456055	4159.935546875	0.41
258.096801757812	15609.2587890625	1.55
291.118927001953	8675.626953125	0.86
301.139556884766	84987.3046875	8.45
302.220367431641	3734.84155273438	0.37
329.133361816406	18578.4765625	1.85
332.25048828125	4750.3056640625	0.47
342.581665039062	3982.03881835938	0.4
376.824645996094	3809.353515625	0.38

RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
110.071174621582	19027.2734375	1.64
113.020904541016	9368.123046875	0.81
126.054611206055	5812.5556640625	0.5
127.031745910645	4190.18701171875	0.36
136.075302124023	22934.310546875	1.98
137.078796386719	9176.759765625	0.79
138.054428100586	23509.2890625	2.03
148.036193847656	6227.35693359375	0.54
170.04133605957	5330.70458984375	0.46
186.075622558594	4476.88330078125	0.39
208.057647705078	61292.54296875	5.3
210.997604370117	4414.2978515625	0.38
214.955703735352	4026.87036132812	0.35
226.068435668945	138242.484375	11.95
236.147445678711	7551.0751953125	0.65
241.538787841797	4289.0048828125	0.37
279.094696044922	23287.87890625	2.01
297.103424072266	4021.5634765625	0.35
298.089477539062	604584.8125	52.24
313.098754882812	4193.3427734375	0.36
323.121063232422	447545.03125	38.67
351.115936279297	177400.859375	15.33
368.141418457031	7687.5947265625	0.66
369.126556396484	840579.1875	72.63
452.164520263672	46214.9140625	3.99
480.158355712891	21752.802734375	1.88
498.169158935547	1157278.375	100

RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
101.778099060059	3795.03295898438	0.41
106.049766540527	6611.89404296875	0.71
109.610725402832	3484.1552734375	0.37
110.071022033691	19734.185546875	2.12
113.020729064941	9306.251953125	1
136.075790405273	30731.45703125	3.3
138.054565429688	21605.92578125	2.32
159.81298828125	3442.19995117188	0.37
167.347625732422	4180.2548828125	0.45
180.837631225586	3948.50952148438	0.42
184.057907104492	8015.86474609375	0.86
188.469665527344	3955.94091796875	0.42
195.686859130859	3936.31909179688	0.42
200.988327026367	3759.4541015625	0.4
208.058547973633	55579.5703125	5.97
226.046966552734	7511.52294921875	0.81
226.068435668945	155661.140625	16.71
236.14729309082	4748.50634765625	0.51
244.78190612793	4454.5654296875	0.48
276.721008300781	3612.77392578125	0.39
279.094757080078	26303.89453125	2.82
296.157531738281	4649.9521484375	0.5
298.089416503906	625621.25	67.16
308.5830078125	4018.92358398438	0.43
311.841857910156	3540.38208007812	0.38
323.121215820312	485592.5	52.13
351.116119384766	216191.140625	23.21
368.143646240234	8117.44580078125	0.87
369.124267578125	5257.81591796875	0.56
369.126617431641	931572.6875	100
452.164489746094	61435.125	6.59
480.157287597656	16194.7509765625	1.74
498.169326782227	640386.810058594	68.74

RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
118.086380004883	7052.74462890625	0.36
119.035583496094	4770.26611328125	0.24
137.045806884766	1959734	100
143.80290222168	3752.88916015625	0.19
185.164245605469	6015.66552734375	0.31
188.177719116211	3627.47534179688	0.19
231.17024230957	75057.1484375	3.83
473.909973144531	4030.2705078125	0.21

RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.034912109375	5403.05908203125	0.28
118.08659362793	4443.796875	0.23
137.045791625977	1921419.375	100
231.170379638672	79803.1953125	4.15