Mercurial > repos > computational-metabolomics > mspurity_spectralmatching

RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826	502873.46875	100
126.53768157959	2499.31469726562	0.5

RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605	67035.0703125	0.63
113.03479385376	10613844.25	100

RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016647338867	4672.2880859375	2.97
116.070896148682	157547.453125	100
116.107257843018	6525.58282470703	4.14

RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461	338114.46875	100

RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
104.860054016113	30638.400390625	0.26
109.06566619873	2550.77392578125	0.02
110.028198242188	67928.296875	0.58
110.035272598267	511818.559082031	4.38
110.559509277344	33952.66015625	0.29
112.050750732422	24920.3304443359	0.21
119.020355224609	16488.48828125	0.14
119.035472869873	376451.501953125	3.22
127.993309020996	1960.09631347656	0.02
128.04508972168	18434.0234375	0.16
128.045852661133	75962.28125	0.65
136.124038696289	2269.25805664062	0.02
137.045829772949	11689172.5	100
138.029312133789	2125.6455078125	0.02
138.030548095703	43127.65234375	0.37
154.112442016602	2006.76232910156	0.02
159.283874511719	2343.61376953125	0.02

RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
110.060352325439	34625.283203125	7.61
110.072189331055	8668.18530273438	1.9
138.054901123047	455046.234375	100

RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.035133361816	4197.11962890625	0.87
111.032066345215	3606.22302246094	0.75
111.038753509521	22056.884765625	4.56
120.031585693359	3442.69409179688	0.71
120.038921356201	14920.083984375	3.08
131.267166137695	2650.74243164062	0.55
137.396865844727	3584.59228515625	0.74
138.050010681152	483746.53125	100

RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848	2408.8056640625	0.05
114.089179992676	568595.515625	10.75
140.06812286377	5286829.375	100
143.032638549805	2735.88037109375	0.05

RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
100.021862030029	18680.7416992188	0.38
101.070411682129	2306.69653320312	0.05
102.055847167969	2466.92114257812	0.05
108.055778503418	11361.3504638672	0.23
112.465751647949	20960.951171875	0.42
114.566963195801	2266.10009765625	0.05
115.129852294922	2413.13818359375	0.05
118.065389633179	17228.7104492188	0.35
125.844314575195	2225.98388671875	0.04
128.070281982422	32862.80078125	0.66
128.070991516113	7382.12426757812	0.15
130.04967880249	12921.7691040039	0.26
130.086532592773	3415.60205078125	0.07
144.766357421875	23252.271484375	0.47
146.028373718262	7016.0517578125	0.14
146.059921264648	10817.2392578125	0.22
146.117538452148	4981335.953125	100
147.075866699219	2905.49487304688	0.06
150.785629272461	2500.5302734375	0.05

RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101.071350097656	3517.31768798828	0.11
102.047164916992	3041.80541992188	0.09
102.055267333984	4384.31787109375	0.13
103.048835754395	5009.00244140625	0.15
103.054626464844	208935.12890625	6.39
112.236755371094	2519.7568359375	0.08
119.049339294434	3269072.0625	100
120.011459350586	3004.84851074219	0.09
123.77320098877	3188.40380859375	0.1
124.979553222656	2343.61987304688	0.07
126.545722961426	2381.10522460938	0.07
129.07007598877	3479.66351318359	0.11
129.10237121582	3090.92822265625	0.09
130.05001449585	67457.0048828125	2.06
130.076995849609	5364.62841796875	0.16
130.086269378662	95221.994140625	2.91
131.550384521484	3396.27563476562	0.1
136.545654296875	2581.0390625	0.08
147.043979644775	923498.71875	28.25
147.079299926758	12881.609375	0.39
147.080383300781	14796.041015625	0.45
147.112648010254	9715.71276855469	0.3
152.669158935547	2885.892578125	0.09
160.075782775879	5639.66687011719	0.17

RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.001239776611	494904.296875	28.13
102.037693023682	32286.736328125	1.84
102.055305480957	25863.833984375	1.47
102.902954101562	2297.19018554688	0.13
103.082748413086	2655.95483398438	0.15
120.011615753174	1759045.5	100
122.01634979248	2559.43994140625	0.15
130.050086975098	16121.740234375	0.92
130.086097717285	5192.6826171875	0.3
131.052658081055	3329.10791015625	0.19
131.053466796875	4939.97802734375	0.28
131.089218139648	4804.13818359375	0.27
131.089935302734	3828.04296875	0.22
133.019264221191	32773.8134765625	1.86
134.02668762207	3603.13940429688	0.2
134.027465820312	5199.03125	0.3
148.042625427246	1528721.5625	86.91
157.48600769043	2885.98486328125	0.16
160.701766967773	2493.13793945312	0.14

RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
104.016593933105	35712.279296875	1.48
109.031856536865	23852.3662109375	0.99
110.097152709961	2624.76928710938	0.11
111.011154174805	2415346	100
112.343109130859	2894.3193359375	0.12
113.01549911499	5338.9716796875	0.22
115.005714416504	3792.97241210938	0.16
116.986122131348	54931.22265625	2.27
120.011371612549	254724.15625	10.55
121.015331268311	3790.49938964844	0.16
121.028656005859	78045.68359375	3.23
121.038391113281	5323.67114257812	0.22
121.065780639648	3160.08813476562	0.13
125.026542663574	18349.87890625	0.76
129.021514892578	76939.79296875	3.19
131.049354553223	7661.98791503906	0.32
132.047546386719	5366.337890625	0.22
134.026878356934	154087.6953125	6.38
134.996475219727	54266.62109375	2.25
136.622482299805	2669.64990234375	0.11
140.001815795898	5908.6142578125	0.24
149.026321411133	1661629.9375	68.79
152.037406921387	23825.5322265625	0.99
153.007194519043	11686.4731445312	0.48
158.012702941895	18203.15625	0.75

RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.579109191895	20766.212890625	0.27
102.05541229248	2220236.12402344	29.19
103.99649810791	3555.7119140625	0.05
103.997314453125	2148.16162109375	0.03
104.053255081177	7605108.34375	100
105.000953674316	163845.359375	2.15
105.037208557129	269623.984375	3.55
106.336433410645	2694.6591796875	0.04
115.794555664062	2042.23522949219	0.03
117.98902130127	2109.99584960938	0.03
122.007400512695	14145.4965820312	0.19
122.059936523438	4208.95556640625	0.06
124.446136474609	1894.35131835938	0.02
133.03186416626	5109359	67.18
137.41633605957	30549.828125	0.4
143.242492675781	2529.74877929688	0.03
150.027221679688	17690.6416015625	0.23
150.03832244873	33152.48828125	0.44
150.058116912842	925014.542236328	12.16
150.090744018555	4340.6669921875	0.06
150.09162902832	3476.15454101562	0.05
150.112060546875	5071.3125	0.07
150.112930297852	3834.1953125	0.05
150.127395629883	4024.62670898438	0.05
150.128646850586	2830.20849609375	0.04
155.097625732422	22783.2734375	0.3

RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
100.120269775391	2219.037109375	0.07
107.08572769165	9638.64379882812	0.29
108.01940536499	11101.5715332031	0.33
108.443885803223	2329.408203125	0.07
109.10099029541	3362.6435546875	0.1
110.03524017334	1040448.5625	30.96
111.044418334961	11947.40625	0.36
111.080368041992	2874.97290039062	0.09
113.00806427002	19917.9453125	0.59
114.882606506348	2383.2900390625	0.07
115.012451171875	20400.2109375	0.61
116.986112594604	7131.04992675781	0.21
121.812217712402	11519.919921875	0.34
125.060371398926	3947.40478515625	0.12
125.071716308594	3712.6376953125	0.11
128.045635223389	210977.275390625	6.28
134.996379852295	8052.63696289062	0.24
135.030235290527	26238.5684204102	0.78
135.080642700195	3373.82641601562	0.1
135.117233276367	3593.927734375	0.11
135.805206298828	11823.5634765625	0.35
136.014175415039	1276133.3359375	37.97
137.058334350586	2331.7724609375	0.07
140.413299560547	2165.29467773438	0.06
146.555084228516	2194.45166015625	0.07
148.740234375	2312.7158203125	0.07
153.040702819824	3360667.8125	100
153.090744018555	15144.04296875	0.45
153.127330780029	12183.8775634766	0.36
154.02466583252	1512312.21875	45
158.011642456055	3504.88745117188	0.1
168.04069519043	26535.353515625	0.79

RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.071624755859	233266.3125	49.12
111.068424224854	75318.78125	15.86
111.074996948242	474849.578125	100
121.10139465332	2579.52172851562	0.54
130.062957763672	212641.395141602	44.78
139.086585998535	11337.1794433594	2.39
139.111877441406	3248.52099609375	0.68
157.080718994141	80493.08203125	16.95
157.097686767578	8786.46240234375	1.85

RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
102.091789245605	36397.75	12.2
107.244758605957	2121.91967773438	0.71
110.071487426758	4605.98937988281	1.54
112.079177856445	4014.5673828125	1.35
112.087253570557	135874.2734375	45.55
113.071388244629	4898.7001953125	1.64
115.08674621582	2881.50634765625	0.97
116.070934295654	40194.537109375	13.47
131.929992675781	2230.50756835938	0.75
141.065773010254	8455.18334960938	2.83
154.506774902344	2119.57861328125	0.71
158.092407226562	298314.3125	100
158.153930664062	75786.8203125	25.41
158.583435058594	2426.4375	0.81
159.07698059082	3112.70642089844	1.04
159.090621948242	2369.67138671875	0.79

RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
113.554153442383	2184.888671875	0.2
140.266235351562	2726.23486328125	0.25
164.930236816406	1078114.4375	100
165.09033203125	2780.28442382812	0.26

RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.539291381836	3935.75927734375	0.06
103.047622680664	7486.65576171875	0.11
103.054666519165	271154.845703125	4.11
105.04483795166	33739.1015625	0.51
107.049537658691	8096.30053710938	0.12
109.065114974976	204048.1640625	3.09
110.195671081543	2245.8408203125	0.03
112.572219848633	2393.64599609375	0.04
118.064872741699	5888.3603515625	0.09
119.049356460571	3022723.1640625	45.78
119.961051940918	2566.78955078125	0.04
120.056350708008	3493.94995117188	0.05
120.057350158691	6141.52197265625	0.09
120.808494567871	3175.38256835938	0.05
121.065013885498	158455.069091797	2.4
123.044193267822	6602083.125	100
135.623550415039	2902.09716796875	0.04
137.049652099609	5130.408203125	0.08
137.059581756592	146661.445068359	2.22
137.070190429688	8523.322265625	0.13
137.0966796875	2327.9169921875	0.04
147.043960571289	1275341.73632812	19.32
160.074890136719	7089.93896484375	0.11
164.0703125	23256.6977539062	0.35
165.05456161499	358915.645507812	5.44
165.091033935547	3725.4970703125	0.06

RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.060688018799	14660.7255859375	0.26
109.076358795166	926656.0625	16.67
124.087062835693	5558419.25	100
125.071048736572	100587.65625	1.81
126.102569580078	26511.75390625	0.48
152.082084655762	6166.54272460938	0.11
153.064628601074	7258.8037109375	0.13
153.065475463867	16002.173828125	0.29
153.075119018555	9385.91162109375	0.17
170.09236907959	1250927.875	22.51

RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
105.042713165283	16808.7358398438	1.11
119.994201660156	3506.71118164062	0.23
132.053298950195	6451.77587890625	0.43
133.037307739258	324738.65625	21.5
134.069061279297	18188.61328125	1.2
139.946014404297	3551.38818359375	0.24
160.047637939453	14908.2802734375	0.99
160.048583984375	23262.9453125	1.54
161.032402038574	5563.55102539062	0.37
178.058639526367	1510599.6875	100
182.990447998047	3695.43188476562	0.24

RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054681777954	113428.3828125	1.71
107.049457550049	85312.125	1.28
109.065076828003	87073.6279296875	1.31
118.065277099609	100104.348632812	1.51
119.049367904663	2614291.5625	39.36
121.06492805481	120164.5390625	1.81
123.044221878052	4717048.75	71.01
136.075645446777	6642431.25	100
137.059688568115	54420.5151367188	0.82
147.043956756592	1662636.09375	25.03
165.054576873779	3262966.6875	49.12
182.081039428711	306476.10546875	4.61

RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
115.086891174316	12369.7568359375	8.02
116.070854187012	90257.0703125	58.5
118.086570739746	154277.84765625	100
129.102462768555	14589.509765625	9.46
130.086441040039	16181.8889160156	10.49
133.097732543945	11934.60546875	7.74
143.117973327637	42723.603515625	27.69
144.113090515137	38923.36328125	25.23
158.09294128418	10558.861328125	6.84
172.108360290527	9562.09716796875	6.2
183.845306396484	3709.67822265625	2.4
189.122100830078	29789.7734375	19.31
189.123382568359	82376.6484375	53.39
189.135848999023	52375.484375	33.95
189.136917114258	98533.8515625	63.87
189.159866333008	3757.07299804688	2.44
207.453216552734	2729.31713867188	1.77

RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.315864562988	2078.95581054688	57.1
125.504974365234	2372.77172851562	65.17
141.887588500977	2384.751953125	65.5
146.027267456055	2972.51196289062	81.64
158.080490112305	2836.72119140625	77.91
158.081451416016	3618.328125	99.38
194.03254699707	3640.81140136719	100

RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
112.010238647461	2995.43188476562	0.14
117.042625427246	5699.3125	0.28
117.987670898438	69695.6328125	3.37
123.095741271973	2928.32397460938	0.14
127.032516479492	12711.5666503906	0.62
132.053337097168	38099.525390625	1.84
140.045013427734	2847.90087890625	0.14
140.994979858398	36973.73828125	1.79
142.598937988281	2839.74487304688	0.14
146.361755371094	2998.41796875	0.15
154.03507232666	12881.8227539062	0.62
155.018844604492	3944.63305664062	0.19
182.029487609863	5125.34423828125	0.25
183.013626098633	4026.23034667969	0.19
200.040573120117	2066456.25	100
207.421112060547	3210.24487304688	0.16

RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.071062088013	17376.2722167969	5.66
119.019195556641	2770.42236328125	0.9
125.07137298584	5385.11376953125	1.75
130.085556030273	6449.21875	2.1
132.101989746094	307195.5078125	100
138.387115478516	2774.31958007812	0.9
140.106964111328	22111.2734375	7.2
157.133731842041	32506.7156982422	10.58
158.128875732422	15111.2236328125	4.92
161.096382141113	8885.09887695312	2.89
170.445693969727	5899.7978515625	1.92
185.7109375	6658.5439453125	2.17
203.111068725586	10820.138671875	3.52
203.120208740234	7331.47412109375	2.39
203.138000488281	101691.2578125	33.1
203.139312744141	47779.91796875	15.55
203.152606964111	14545.0900268555	4.73
204.817932128906	6029.38134765625	1.96

RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.024070739746	2549.65844726562	0.09
103.039485931396	24553.8669433594	0.91
103.384941101074	28550.306640625	1.06
109.028610229492	9569.9111328125	0.35
110.023971557617	2709.85107421875	0.1
113.250282287598	26210.8046875	0.97
116.070835113525	52000.734375	1.92
117.074264526367	58102.080078125	2.15
124.08716583252	16795.25390625	0.62
125.880447387695	2691.83837890625	0.1
126.055076599121	70309.458984375	2.6
127.039108276367	3200.34375	0.12
129.07829284668	98631.4765625	3.65
138.054885864258	117277.533203125	4.34
144.065483093262	36720.7529296875	1.36
144.090408325195	25124.802734375	0.93
144.10181427002	386357.205078125	14.28
145.037979125977	4413.583984375	0.16
145.049507141113	1174786.94335938	43.44
145.060363769531	5262.61083984375	0.19
162.07600402832	4448.66784667969	0.16
168.065170288086	16167.7177734375	0.6
173.963897705078	26845.693359375	0.99
186.075775146484	5275.0185546875	0.2
186.56770324707	2513.05346679688	0.09
204.122978210449	2704658.19140625	100

RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
129.054916381836	3304.31335449219	28.7
159.066215515137	3238.22875976562	28.13
218.138671875	11511.6791992188	100

RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
105.063270568848	4203.001953125	0.19
110.096893310547	4522.54443359375	0.21
112.11270904541	5338.60205078125	0.24
116.986259460449	5649.759765625	0.26
117.065921783447	4423.58276367188	0.2
119.085418701172	4587.7412109375	0.21
121.101333618164	5698.80517578125	0.26
126.091411590576	18157.0063476562	0.83
128.10718536377	111406.86328125	5.09
132.101951599121	2189822.5	100
133.101219177246	5414.54345703125	0.25
155.117767333984	24587.1943359375	1.12
161.132385253906	6279.27978515625	0.29
172.096343994141	31113.580078125	1.42
172.097229003906	28655.04296875	1.31
173.12841796875	984785.375	44.97
180.904510498047	3674.49365234375	0.17
201.123176574707	136627.3984375	6.24
202.754135131836	3789.76586914062	0.17
203.142929077148	100537.1796875	4.59
219.133995056152	205882.671875	9.4
219.17414855957	312209.53125	14.26
222.249847412109	3721.74389648438	0.17

RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
109.063594818115	4099.17810058594	0.09
110.071586608887	4606571.125	100
111.055355072021	16824.1384277344	0.37
112.087244033813	31606.4399414062	0.69
114.961769104004	4038.513671875	0.09
116.062522888184	5434.8310546875	0.12
116.070899963379	108820.723754883	2.36
120.884796142578	3409.80908203125	0.07
122.071460723877	668040.0546875	14.5
124.08678817749	5013.32995605469	0.11
128.031921386719	62183.078125	1.35
134.071258544922	4929.89697265625	0.11
136.086967468262	36068.7158203125	0.78
138.06615447998	43180.4565429688	0.94
139.050079345703	7219.65087890625	0.16
139.05094909668	6357.27099609375	0.14
145.14469909668	3823.6279296875	0.08
146.07105255127	77607.84375	1.68
147.054962158203	5208.69189453125	0.11
148.086982727051	6629.76416015625	0.14
150.785430908203	5283.994140625	0.11
152.081787109375	224660.015625	4.88
153.128067016602	3270.22680664062	0.07
154.060882568359	5990.9248046875	0.13
156.076755523682	1901705.28125	41.28
159.049118041992	4586.6982421875	0.1
163.965179443359	4605.9501953125	0.1
164.081802368164	596054.265625	12.94
164.141479492188	5804.94580078125	0.13
166.061492919922	7163.70751953125	0.16
166.096435546875	3583.4150390625	0.08
166.09748840332	7788.17895507812	0.17
178.063537597656	5560.33203125	0.12
180.076679229736	171533.73828125	3.72
181.108413696289	421327.8359375	9.15
182.090789794922	6439.70166015625	0.14
182.092300415039	18926.6875	0.41
185.092224121094	28311.791015625	0.61
185.227569580078	5673.0751953125	0.12
192.076854705811	105337.634765625	2.29
198.087059020996	60026.3125	1.3
198.102767944336	5951.31640625	0.13
198.869476318359	3270.02294921875	0.07
209.103118896484	71219.1015625	1.55
209.104988098145	47095.048828125	1.02
210.0871925354	787180.640625	17.09
224.923370361328	3780.64306640625	0.08
227.097503662109	23334.078125	0.51
227.113609313965	227937.2578125	4.95
227.117202758789	127066.21484375	2.76

RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
114.05523109436	66915.3701171875	5.81
114.091661453247	33961.0014648438	2.95
116.070810317993	22184.2001953125	1.93
118.086498260498	101098.829101562	8.78
124.075803756714	91827.01171875	7.98
126.091516494751	15682.7749023438	1.36
138.09118270874	16932.7791748047	1.47
142.086242675781	627497.8125	54.52
155.118011474609	11454.3654785156	1
170.080986022949	42620.857421875	3.7
183.112724304199	127935.296875	11.12
229.154579162598	1150887.0625	100

RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
100.23999786377	2375.47680664062	3.65
103.442092895508	2566.20703125	3.94
118.637107849121	2638.11669921875	4.05
133.330627441406	2652.22534179688	4.07
134.948608398438	2629.12426757812	4.04
139.023971557617	2837.33520507812	4.36
144.102348327637	9560.11743164062	14.68
154.53678894043	2769.9482421875	4.25
155.723358154297	2731.0634765625	4.19
157.907409667969	2933.0439453125	4.5
166.047752380371	12590.408203125	19.33
167.984619140625	2446.177734375	3.76
170.596984863281	2782.6201171875	4.27
170.705688476562	2597.7197265625	3.99
171.065044403076	50429.2275390625	77.43
175.505096435547	2865.88891601562	4.4
175.522003173828	2354.20971679688	3.61
184.334548950195	2978.513671875	4.57
198.879165649414	3006.13061523438	4.62
199.904586791992	2728.13745117188	4.19
204.917419433594	2715.51708984375	4.17
224.660781860352	2611.29052734375	4.01
230.046417236328	4664.95068359375	7.16
230.048034667969	3023.58984375	4.64
230.074829101562	3314.45288085938	5.09
230.138221740723	65130.369140625	100
230.155090332031	8631.9453125	13.25
230.157638549805	8235.0732421875	12.64
252.623626708984	2589.5390625	3.98

RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
111.466903686523	3197.19702148438	12.37
116.07112121582	3271.9736328125	12.66
116.427024841309	2544.30590820312	9.85
118.086345672607	25840.970703125	100
132.357925415039	2541.77392578125	9.84
134.190277099609	2779.22607421875	10.76
179.655456542969	2593.84716796875	10.04
185.16487121582	8175.68310546875	31.64
231.170913696289	13019.9536132812	50.38
242.216293334961	3109.39599609375	12.03

RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
101.071445465088	51549.6220703125	22.45
102.055372238159	59090.75	25.73
120.065715789795	229656.7109375	100
130.04984664917	47252.4462890625	20.58
132.101989746094	29734.6357421875	12.95
142.122745513916	19527.9644775391	8.5
152.106994628906	4649.77038574219	2.02
187.144111633301	99860.6418457031	43.48
215.139053344727	44730.51171875	19.48
233.149715423584	36734.1889648438	16

RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
104.992706298828	378396.8125	100
104.999923706055	7185.41552734375	1.9
134.019111633301	14298.7292480469	3.78
146.019165039062	4753.09130859375	1.26
162.950744628906	3319.13793945312	0.88
164.879348754883	2862.37036132812	0.76
171.35090637207	2969.00439453125	0.78
183.394256591797	2706.86157226562	0.72
186.895538330078	3287.81958007812	0.87
186.912002563477	72985.9140625	19.29
186.995803833008	4622.62060546875	1.22
204.922698974609	55473.91796875	14.66
216.667694091797	2451.92456054688	0.65

RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.847290039062	7233.47998046875	0.35
103.039363861084	10410.1005859375	0.51
113.034893035889	2059466.625	100
115.039226531982	50216.791015625	2.44
127.821929931641	6439.4697265625	0.31
133.049758911133	65999.25390625	3.2
137.333404541016	5343.7626953125	0.26
149.172576904297	5415.865234375	0.26
158.082015991211	5685.69775390625	0.28
183.691345214844	6732.88623046875	0.33
245.16056060791	18422.296875	0.89
269.657653808594	5373.13623046875	0.26

RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
100.075996398926	13907.2685546875	1.41
101.071376800537	78530.54296875	7.97
101.107837677002	13021.5205078125	1.32
102.055397033691	10497.6481933594	1.06
105.111312866211	3550.4013671875	0.36
111.054954528809	3121.79370117188	0.32
111.055686950684	4715.681640625	0.48
112.087310791016	33766.8388671875	3.43
116.070816040039	5874.92333984375	0.6
117.074378967285	4742.4384765625	0.48
117.102447509766	34718.7734375	3.52
118.086410522461	60193.091796875	6.11
127.533218383789	3126.70092773438	0.32
129.102493286133	114568.01953125	11.62
129.113304138184	16345.7446289062	1.66
130.049964904785	912668.53125	92.58
130.08634185791	160788.3125	16.31
130.096298217773	5541.70068359375	0.56
137.720031738281	2940.19921875	0.3
138.091659545898	3917.65002441406	0.4
138.102615356445	11640.97265625	1.18
144.558670043945	3019.34936523438	0.31
147.076385498047	985817.1875	100
147.112739562988	188613.15625	19.13
156.300552368164	3563.12890625	0.36
158.09228515625	3452.87084960938	0.35
162.474563598633	2948.10424804688	0.3
171.07585144043	4631.97448730469	0.47
172.887664794922	3349.94604492188	0.34
173.957077026367	3202.59350585938	0.32
175.118850708008	4633.72509765625	0.47
175.700073242188	2696.47802734375	0.27
177.550689697266	3003.36254882812	0.3
182.128219604492	12645.0830078125	1.28
183.112503051758	32286.9091796875	3.28
184.344192504883	2776.12524414062	0.28
190.794464111328	3111.716796875	0.32
194.080947875977	3669.88256835938	0.37
196.987716674805	2927.38989257812	0.3
200.047790527344	22924.576171875	2.33
200.048919677734	17289.095703125	1.75
211.107360839844	5091.181640625	0.52
211.143585205078	4624.5439453125	0.47
214.018432617188	2903.59130859375	0.29
228.13404083252	31948.7939453125	3.24
228.170013427734	5492.08544921875	0.56
229.11824798584	28573.6005859375	2.9
229.15406036377	6615.69458007812	0.67
246.055038452148	17687.0541992188	1.79
246.142807006836	36884.310546875	3.74
246.180618286133	44683.25	4.53
246.202621459961	5074.580078125	0.51
262.875	3137.12841796875	0.32

RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
138.091659545898	13378.8500976562	19.75
155.117858886719	15192.2561035156	22.42
183.112731933594	67754.4091796875	100
229.118698120117	15290.9594726562	22.57
247.128921508789	19688.0512695312	29.06

RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100.417434692383	3012.53979492188	0.28
102.05534362793	5758.3828125	0.54
110.071601867676	46123.9765625	4.3
112.037220001221	1072468.03125	100
112.310897827148	3575.49780273438	0.33
120.003299713135	5156.8876953125	0.48
120.065299987793	4691.2216796875	0.44
120.065902709961	10654.81640625	0.99
125.015129089355	3768.94604492188	0.35
130.047882080078	4939.74560546875	0.46
130.049179077148	4996.4912109375	0.47
132.053268432617	139582.8203125	13.02
133.037254333496	29048.3193359375	2.71
134.018768310547	11701.443359375	1.09
147.712509155273	3520.52807617188	0.33
153.063293457031	12238.2700195312	1.14
155.546905517578	4072.21923828125	0.38
157.506332397461	3476.060546875	0.32
160.048057556152	194049.171875	18.09
173.029731750488	18022.41015625	1.68
177.075286865234	3303.73095703125	0.31
178.058631896973	344922.0625	32.16
180.905288696289	3644.25463867188	0.34
187.095680236816	9869.19897460938	0.92
191.040191650391	216094.0078125	20.15
191.058059692383	6976.28173828125	0.65
191.076469421387	70589.7421875	6.58
193.122329711914	6411.677734375	0.6
196.547912597656	3137.29174804688	0.29
201.074180603027	7072.25317382812	0.66
203.089859008789	23535.162109375	2.19
203.09098815918	35861.9765625	3.34
232.069046020508	176954.0859375	16.5
249.095626831055	776862.5	72.44
256.981597900391	3960.87768554688	0.37

RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
107.091743469238	2954.37670898438	3.72
107.339874267578	2320.88403320312	2.92
110.071685791016	35854.03515625	45.17
115.528038024902	2485.31811523438	3.13
120.081520080566	3132.15551757812	3.95
124.155448913574	2436.33129882812	3.07
140.068023681641	35309.353515625	44.49
141.054458618164	2880.50244140625	3.63
153.270446777344	2888.85546875	3.64
154.083778381348	21452.6298828125	27.03
156.076873779297	3850.58935546875	4.85
157.152938842773	2905.64404296875	3.66
169.125030517578	2750.21606445312	3.46
193.291427612305	2772.30908203125	3.49
200.121810913086	2855.59790039062	3.6
212.793746948242	3007.59448242188	3.79
235.118865966797	4881.416015625	6.15
253.152229309082	79373.50390625	100

RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071380615234	114815.37109375	23.87
101.107915878296	11081.80859375	2.3
102.055484771729	26084.1904296875	5.42
129.065994262695	75669.8544921875	15.73
129.102333068848	46826.5439453125	9.73
130.049961090088	438167.596679688	91.09
130.086395263672	37188.6362304688	7.73
131.118072509766	62715.0307617188	13.04
132.101974487305	132446.850585938	27.53
143.117904663086	98170.537109375	20.41
147.076370239258	481020.254882812	100
147.112670898438	45135.3701171875	9.38
157.133472442627	57942.240234375	12.05
171.076461791992	5268.70166015625	1.1
171.112846374512	20033.158203125	4.16
185.128776550293	19734.0703125	4.1
196.144348144531	224106.953125	46.59
197.128398895264	78605.6645507812	16.34
225.123069763184	17221.3359375	3.58
242.149703979492	437216.94140625	90.89
243.13374710083	59472.890625	12.36
260.160194396973	87506.4096679688	18.19
260.196388244629	21219.4587402344	4.41

RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
102.054862976074	2515.89672851562	17.27
104.229377746582	2670.97973632812	18.33
107.425888061523	3018.11962890625	20.72
115.45637512207	3103.68212890625	21.3
125.070919036865	7439.07629394531	51.06
126.956985473633	2508.49682617188	17.22
132.102081298828	8144.29418945312	55.9
142.271881103516	2367.89501953125	16.25
143.180847167969	2537.232421875	17.42
143.889801025391	2502.43676757812	17.18
144.065383911133	4202.63720703125	28.85
147.819519042969	3093.35034179688	21.23
153.460296630859	2812.95043945312	19.31
157.270568847656	2616.5419921875	17.96
162.07625579834	5481.19189453125	37.62
171.07600402832	5756.02001953125	39.51
181.097015380859	4316.86547851562	29.63
199.107887268066	14568.2543945312	100
215.066757202148	2878.05126953125	19.76
263.089477539062	2743.9130859375	18.83

RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.917579650879	5901.88012695312	8.09
114.893154144287	26118.32421875	35.8
116.069046020508	2184.07983398438	2.99
120.003452301025	51449.279296875	70.52
120.011451721191	4107.23486328125	5.63
120.842704772949	2651.08349609375	3.63
128.03197479248	6840.337890625	9.38
132.053787231445	2915.28295898438	4
132.306900024414	2790.7412109375	3.82
143.819931030273	2752.82299804688	3.77
150.013809204102	3940.181640625	5.4
159.014289855957	11402.33984375	15.63
164.029335021973	14976.8408203125	20.53
168.126541137695	2528.20141601562	3.47
177.02466583252	51129.326171875	70.08
178.974731445312	4436.08532714844	6.08
191.040214538574	42986.630859375	58.92
191.076782226562	12744.0219726562	17.47
203.040618896484	12391.6337890625	16.98
205.05598449707	3205.2880859375	4.39
207.014587402344	72961.2890625	100
207.033981323242	5734.98291015625	7.86
207.05184173584	14531.7172851562	19.92
218.967933654785	9198.8681640625	12.61
221.051002502441	15606.8374023438	21.39
265.072769165039	5121.220703125	7.02

RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
104.992702484131	2385384.125	100
112.895988464355	53725.052734375	2.25
113.738670349121	3244.43115234375	0.14
115.773323059082	2838.77758789062	0.12
123.003398895264	4121.5126953125	0.17
130.049285888672	3339.44555664062	0.14
135.772277832031	3055.81420898438	0.13
146.019088745117	20828.4692382812	0.87
148.2451171875	3183.01879882812	0.13
154.949859619141	3207.18774414062	0.13
170.042404174805	13054.3935546875	0.55
176.162475585938	3204.0498046875	0.13
176.406677246094	3311.90942382812	0.14
176.992706298828	5391.88793945312	0.23
186.912040710449	34291.3681640625	1.44
186.995277404785	71035.099609375	2.98
192.990707397461	8688.34057617188	0.36
204.922706604004	23608.8330078125	0.99
252.058502197266	5009.93701171875	0.21
269.039306640625	5043.013671875	0.21
269.085510253906	8565.349609375	0.36
269.111618041992	15797.35546875	0.66
273.454193115234	2715.39135742188	0.11
276.519256591797	3091.81103515625	0.13

RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.076238632202	13580.1105957031	1.92
110.023941040039	4066.50732421875	0.58
110.07160949707	5794.01782226562	0.82
112.087251663208	245527.328125	34.8
113.071655273438	4598.30322265625	0.65
114.05598449707	3411.90991210938	0.48
114.103385925293	3633.01293945312	0.51
115.086784362793	29627.4443359375	4.2
116.070888519287	380394.5	53.91
123.485488891602	3156.89135742188	0.45
125.071502685547	6160.11779785156	0.87
127.050369262695	6405.94409179688	0.91
128.070720672607	6157.55749511719	0.87
129.674026489258	3974.34008789062	0.56
130.050064086914	8027.97314453125	1.14
130.097679138184	16020.3298339844	2.27
130.525375366211	2623.5224609375	0.37
134.102203369141	2664.96557617188	0.38
138.055046081543	6695.54516601562	0.95
140.081768035889	38820.794921875	5.5
141.258346557617	3243.73388671875	0.46
144.065307617188	4190.72900390625	0.59
151.123107910156	15358.0568847656	2.18
154.034561157227	3980.0673828125	0.56
157.108360290527	89400.1806640625	12.67
158.092414855957	94847.822265625	13.44
167.11833190918	5960.1396484375	0.84
168.10139465332	3220.1953125	0.46
168.990600585938	9701.21533203125	1.37
172.952041625977	5756.025390625	0.82
172.985542297363	6796.45141601562	0.96
173.092254638672	4668.1748046875	0.66
175.118927001953	400606.59375	56.78
176.587432861328	2728.27294921875	0.39
181.986114501953	14961.6812744141	2.12
182.080230712891	3442.48120117188	0.49
185.103530883789	4269.2392578125	0.61
192.113010406494	11635.4299316406	1.65
194.128993988037	14926.5252685547	2.12
195.112949371338	83137.09375	11.78
196.081298828125	3017.048828125	0.43
196.09642791748	30735.1291503906	4.36
199.996185302734	3998.71301269531	0.57
209.092132568359	3605.17626953125	0.51
209.139106750488	5358.55688476562	0.76
212.139331817627	5097.08142089844	0.72
213.123264312744	223750.30859375	31.71
213.143684387207	5190.94213867188	0.74
223.013259887695	3245.58422851562	0.46
226.118434906006	8015.03002929688	1.14
232.815322875977	2904.64306640625	0.41
237.134162902832	4934.0205078125	0.7
238.117919921875	44665.9409179688	6.33
238.11897277832	25840.982421875	3.66
254.160995483398	76258.599609375	10.81
255.11735534668	6694.04296875	0.95
255.122634887695	4730.10205078125	0.67
255.14493560791	197644.3359375	28.01
272.171417236328	705557.640625	100

RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.068878173828	3083.6005859375	2.16
107.794586181641	2516.4248046875	1.76
111.12141418457	2919.10546875	2.04
115.086799621582	4384.91125488281	3.07
118.139419555664	2762.68212890625	1.93
134.339370727539	3014.974609375	2.11
152.241439819336	2889.55200195312	2.02
157.133628845215	143051.913085938	100
161.092281341553	102580.513183594	71.71
161.105804443359	4702.1435546875	3.29
171.14920425415	63965.1669921875	44.71
171.16291809082	5722.12744140625	4
171.217880249023	2739.57739257812	1.92
175.107788085938	28340.4921875	19.81
185.128726959229	55430.9189453125	38.75
185.144317626953	3739.43701171875	2.61
199.144134521484	8823.5625	6.17
203.91975402832	2890.12939453125	2.02
213.804061889648	2904.75952148438	2.03
240.998413085938	3096.86401367188	2.16
244.528472900391	3161.3740234375	2.21
293.943817138672	3003.84594726562	2.1

RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
101.117088317871	2863.08325195312	4.34
102.055328369141	40213.029296875	61.01
103.058689117432	30321.7890625	46
111.366973876953	2833.31323242188	4.3
121.485000610352	2537.43798828125	3.85
130.049976348877	64740.119140625	98.22
131.053558349609	65911.845703125	100
135.140594482422	2774.06518554688	4.21
137.712448120117	2819.294921875	4.28
142.942428588867	2860.3330078125	4.34
145.24836730957	2623.4052734375	3.98
148.060188293457	49811.416015625	75.57
149.063926696777	48054.1865234375	72.91
168.065742492676	7964.74584960938	12.08
168.085021972656	3935.74194335938	5.97
169.069152832031	19103.474609375	28.98
171.077941894531	3176.71948242188	4.82
187.943496704102	2877.6943359375	4.37
195.076248168945	5258.607421875	7.98
196.0625	2881.5732421875	4.37
196.079696655273	10778.5263671875	16.35
197.063247680664	10964.5751953125	16.64
200.51123046875	2897.78002929688	4.4
214.070541381836	3659.35961914062	5.55
214.089920043945	3769.673828125	5.72
215.074676513672	16016.048828125	24.3
216.662963867188	3348.08642578125	5.08
241.082122802734	18428.041015625	27.96
242.085220336914	16946.2666015625	25.71
243.068954467773	3263.1953125	4.95
259.091766357422	11490.0615234375	17.43
260.077758789062	3573.9892578125	5.42
260.095977783203	11718.8095703125	17.78
261.079376220703	10932.662109375	16.59
278.105987548828	5054.4541015625	7.67
296.483093261719	2672.47143554688	4.05

RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
116.98596572876	61798.4921875	36.7
120.081001281738	11129.6591796875	6.61
122.500762939453	2979.67431640625	1.77
123.669364929199	2818.08227539062	1.67
124.297996520996	2718.25439453125	1.61
126.041282653809	2491.48876953125	1.48
134.996688842773	50228.63671875	29.83
135.49528503418	2877.74267578125	1.71
135.777297973633	2776.31372070312	1.65
136.076446533203	2825.89599609375	1.68
140.002098083496	10751.1904296875	6.39
149.023277282715	8917.1533203125	5.3
150.026840209961	13717.3823242188	8.15
153.006996154785	5331.53100585938	3.17
158.012390136719	19069.6362304688	11.33
165.993629455566	13241.3037109375	7.86
169.017456054688	13469.8449707031	8
176.023086547852	3675.767578125	2.18
181.017181396484	10685.3251953125	6.35
183.033027648926	11589.2138671875	6.88
183.073997497559	4341.4931640625	2.58
184.004425048828	64257.958984375	38.16
187.028060913086	20497.5346679688	12.17
189.010116577148	3022.36352539062	1.79
192.031799316406	21062.65234375	12.51
192.032958984375	60132.24609375	35.71
194.048889160156	30368.8994140625	18.04
196.004333496094	4326.826171875	2.57
197.012634277344	5415.9453125	3.22
199.02751159668	3031.81616210938	1.8
201.04370880127	17200.8422851562	10.22
202.015258789062	14707.4057617188	8.73
206.012451171875	10541.4848632812	6.26
207.019973754883	17314.962890625	10.28
208.028656005859	6188.95556640625	3.68
209.879653930664	2802.0390625	1.66
210.043609619141	38763.333984375	23.02
212.058746337891	31749.2138671875	18.86
214.049499511719	3524.46118164062	2.09
216.12255859375	3983.77563476562	2.37
220.028350830078	27485.8828125	16.32
224.022994995117	39214.3447265625	23.29
225.031646728516	4745.40576171875	2.82
226.31071472168	2903.41137695312	1.72
232.589385986328	3353.01708984375	1.99
233.060745239258	14478.4443359375	8.6
235.027847290039	17812.7006835938	10.58
235.075042724609	10675.3815917969	6.34
238.038345336914	112116.19140625	66.58
242.033256530762	26456.486328125	15.71
247.039764404297	10463.0517578125	6.21
252.053573608398	3761.64624023438	2.23
253.038848876953	11243.70703125	6.68
256.048934936523	168380.69140625	100
257.906707763672	2842.23803710938	1.69
258.058746337891	2875.9072265625	1.71
260.416839599609	3550.6279296875	2.11
261.0546875	50311.10546875	29.88
274.060211181641	10396.4326171875	6.17
279.065093994141	38826.17578125	23.06
279.905609130859	3107.13793945312	1.85
280.049163818359	13564.6298828125	8.06
280.126480102539	3986.17358398438	2.37
302.081359863281	12904.4560546875	7.66

RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
101.264610290527	2750.7802734375	0.33
103.054683685303	29620.525390625	3.51
119.951507568359	2629.16333007812	0.31
120.081024169922	843602.5625	100
134.044914245605	4878.39013671875	0.58
143.130569458008	2861.20629882812	0.34
150.797470092773	2805.65991210938	0.33
153.656585693359	2774.79541015625	0.33
153.720336914062	3543.21435546875	0.42
157.364059448242	2556.23803710938	0.3
189.584426879883	3025.72802734375	0.36
196.631576538086	2650.54321289062	0.31
221.813919067383	2534.84301757812	0.3
239.329803466797	2676.6943359375	0.32
267.996520996094	2868.07666015625	0.34

RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.877166748047	11391.2080078125	0.4
103.039432525635	42304.3100585938	1.48
108.379875183105	10036.453125	0.35
110.035228729248	128904.1328125	4.5
110.071636199951	9775.0302734375	0.34
115.03928565979	159300.71484375	5.56
115.047416687012	6747.39404296875	0.24
116.07063293457	4897.9365234375	0.17
128.045761108398	26349.6105957031	0.92
133.0107421875	3597.33544921875	0.13
133.049610137939	188548.55859375	6.58
136.014156341553	235963.36328125	8.23
141.1025390625	4594.5947265625	0.16
142.105499267578	4813.17431640625	0.17
153.040687561035	2867347.8125	100
154.024669647217	299269.625	10.44
154.037750244141	3651.73815917969	0.13
169.74462890625	11478.4873046875	0.4
276.099914550781	12241.7314453125	0.43
283.922821044922	10031.16015625	0.35
301.9716796875	10684.52734375	0.37

RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.03960609436	9276.67614746094	2.06
100.112558364868	5085.96807861328	1.13
112.039535522461	31905.9140625	7.1
116.10737991333	19017.9599609375	4.23
127.039184570312	61312.3046875	13.64
128.107173919678	48088.845703125	10.7
132.102043151855	81967.8308105469	18.23
138.054847717285	10972.2520751953	2.44
140.106895446777	12682.8193359375	2.82
143.057613372803	45699.3813476562	10.17
144.101860046387	65823.060546875	14.64
145.049575805664	11691.1761474609	2.6
152.107192993164	4579.73913574219	1.02
156.065517425537	8963.49682617188	1.99
161.068229675293	45802.732421875	10.19
164.107097625732	22581.4462890625	5.02
168.101871490479	15852.8640136719	3.53
170.117382049561	16398.6947021484	3.65
182.117725372314	8521.89721679688	1.9
194.117515563965	11225.3619384766	2.5
210.112678527832	30927.3896484375	6.88
212.128120422363	113259.09375	25.19
230.138618469238	449533.796875	100
248.149139404297	51439.48828125	11.44
258.133453369141	262517.1796875	58.4
276.143997192383	282184.421875	62.77
294.143478393555	9554.22521972656	2.13

RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.055332183838	142006.7578125	1.76
103.047687530518	8375.70458984375	0.1
103.054668426514	268094.84375	3.32
120.080982208252	8079321.5	100
130.049942016602	198549.390625	2.46
131.049301147461	36250.283203125	0.45
138.368667602539	5218.921875	0.06
148.060356140137	534186.1875	6.61
148.891082763672	5547.021484375	0.07
177.852951049805	5688.75244140625	0.07
186.091201782227	6964.56787109375	0.09
249.123100280762	17289.486328125	0.21
256.870849609375	6559.6240234375	0.08
260.092071533203	5487.70556640625	0.07
277.120513916016	6250.375	0.08
288.727630615234	5923.0712890625	0.07
295.128723144531	58788.61328125	0.73

RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
102.501098632812	2634.53149414062	1.65
103.752471923828	3372.3203125	2.11
104.107429504395	52046.037109375	32.57
104.779418945312	2619.09838867188	1.64
105.110206604004	4535.83447265625	2.84
110.071598052979	51516.23046875	32.24
115.257781982422	2642.28344726562	1.65
116.04727935791	24896.80078125	15.58
118.906105041504	2871.60009765625	1.8
119.049240112305	42550.78515625	26.63
120.003589630127	9061.71264648438	5.67
121.065811157227	4205.6630859375	2.63
123.053497314453	3491.818359375	2.19
124.03678894043	3061.91870117188	1.92
124.959274291992	3187.64526367188	1.99
128.03190612793	11512.23828125	7.2
130.049224853516	2935.35913085938	1.84
133.762710571289	3047.94458007812	1.91
134.01887512207	106217.15625	66.47
136.075775146484	159790.208984375	100
136.085235595703	3742.28735351562	2.34
137.079330444336	24230.166015625	15.16
151.047775268555	36674.7578125	22.95
151.083587646484	11767.1416015625	7.36
151.084808349609	5592.81689453125	3.5
152.031753540039	35819.25	22.42
156.077331542969	11290.4443359375	7.07
160.036758422852	33066.51953125	20.69
164.930152893066	28944.359375	18.11
168.170883178711	2864.22802734375	1.79
169.058418273926	38966.01171875	24.39
169.094543457031	6104.97998046875	3.82
169.885345458984	2605.5	1.63
170.042297363281	3210.34887695312	2.01
170.32341003418	2779.20581054688	1.74
177.031875610352	2798.62231445312	1.75
178.946014404297	3806.83520507812	2.38
180.001739501953	3172.265625	1.99
180.903884887695	14926.0913085938	9.34
181.108383178711	12241.56640625	7.66
191.078903198242	3137.82885742188	1.96
196.959823608398	2773.84155273438	1.74
197.080413818359	3280.55688476562	2.05
209.103637695312	5807.6396484375	3.63
211.106033325195	3517.22680664062	2.2
229.070083618164	5290.5830078125	3.31
229.981872558594	2980.67016601562	1.87
233.934051513672	3479.39086914062	2.18
235.103302001953	3239.46142578125	2.03
238.989120483398	22953.4921875	14.36
238.991271972656	14557.9658203125	9.11
253.0791015625	5362.046875	3.36
263.061492919922	3608.7255859375	2.26
274.146240234375	3613.0380859375	2.26
280.089813232422	7840.12280273438	4.91
280.127960205078	4497.24267578125	2.81
281.073699951172	8634.50512695312	5.4
297.119445800781	5748.119140625	3.6
298.06755065918	7433.56958007812	4.65
298.096527099609	23370.763671875	14.63
298.100677490234	33910.890625	21.22
298.133453369141	5547.06982421875	3.47
298.135314941406	24276.166015625	15.19

RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
106.602005004883	2616.6298828125	0.8
107.888076782227	2649.7861328125	0.81
111.092044830322	3689.33081054688	1.12
111.537490844727	2589.2255859375	0.79
114.091567993164	2964.439453125	0.9
116.070913314819	328781.30078125	100
120.955596923828	2879.787109375	0.88
123.994163513184	2919.2646484375	0.89
128.070510864258	3172.29931640625	0.96
144.715606689453	2890.23486328125	0.88
144.969955444336	3509.31982421875	1.07
146.728607177734	3216.869140625	0.98
157.096328735352	2906.3671875	0.88
159.112747192383	50716.41015625	15.43
161.510787963867	2920.07788085938	0.89
163.092956542969	2640.06762695312	0.8
167.081359863281	4142.51013183594	1.26
167.082427978516	3902.92211914062	1.19
171.07633972168	4355.65686035156	1.32
185.092491149902	8787.03210449219	2.67
185.409088134766	2896.890625	0.88
187.107933044434	20513.3881835938	6.24
188.189697265625	3081.72094726562	0.94
189.086318969727	22890.203125	6.96
203.102596282959	89666.2578125	27.27
207.951904296875	2900.83618164062	0.88
213.085845947266	4722.02392578125	1.44
213.08731842041	6687.3125	2.03
218.32536315918	3366.72143554688	1.02
269.900512695312	3120.37036132812	0.95
284.158935546875	3037.86303710938	0.92

RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
101.071437835693	18061.404296875	14.64
110.023998260498	52000.6274414062	42.15
110.071678161621	4078.85327148438	3.31
113.108039855957	4713.57666015625	3.82
124.03946685791	13353.3503417969	10.82
124.075775146484	4389.90283203125	3.56
127.050146102905	6563.51354980469	5.32
129.065963745117	4180.9111328125	3.39
129.10258102417	12015.9108886719	9.74
130.049957275391	123366.5	100
131.045059204102	29113.298828125	23.6
131.118392944336	12747.1845703125	10.33
138.091529846191	16503.9543457031	13.38
141.065864562988	13463.4323730469	10.91
141.102428436279	25872.9306640625	20.97
143.118049621582	114683.799316406	92.96
147.076400756836	62051.40625	50.3
152.033843994141	5171.01904296875	4.19
152.070327758789	4126.0048828125	3.34
155.045360565186	6583.79321289062	5.34
155.118072509766	7309.53900146484	5.93
156.029037475586	113651.671875	92.13
157.097305297852	11774.015625	9.54
158.092620849609	18440.1302490234	14.95
169.06086730957	9058.74169921875	7.34
169.234603881836	2946.80346679688	2.39
170.044723510742	57504.55078125	46.61
171.112854003906	12748.3640136719	10.33
172.071979522705	11317.8649902344	9.17
173.055679321289	109214.0390625	88.53
182.128730773926	32297.4630126953	26.18
183.112915039062	74432.189453125	60.33
186.087818145752	7772.79504394531	6.3
187.071319580078	66795.359375	54.14
190.082260131836	98184.53125	79.59
199.107223510742	8201.62841796875	6.65
200.139831542969	11876.6729736328	9.63
204.097839355469	68957.71875	55.9
211.107936859131	18790.6638183594	15.23
223.107292175293	15609.9038085938	12.65
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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
102.055488586426	3576.6201171875	2.29
106.050338745117	60478.6015625	38.68
112.64949798584	2889.20166015625	1.85
114.09162902832	24265.951171875	15.52
116.034889221191	3464.34204101562	2.22
116.070892333984	42441.279296875	27.14
118.086521148682	12694.5551757812	8.12
120.065841674805	5843.3857421875	3.74
125.10701751709	6236.45361328125	3.99
125.107727050781	4460.64892578125	2.85
143.08162689209	16575.1611328125	10.6
145.061111450195	4047.91162109375	2.59
155.118011474609	5382.689453125	3.44
155.11897277832	3734.548828125	2.39
157.060935974121	24250.25	15.51
159.112808227539	156353.765625	100
159.113739013672	3697.47241210938	2.36
161.092155456543	34923.1943359375	22.34
166.177749633789	2888.244140625	1.85
171.077407836914	4816.36328125	3.08
173.128448486328	89239.515625	57.08
175.071128845215	43445.947265625	27.79
183.112617492676	4955.513671875	3.17
187.107650756836	12120.2392578125	7.75
189.087104797363	19462.6240234375	12.45
193.081977844238	92993.50390625	59.48
198.921890258789	3008.00170898438	1.92
201.123252868652	39084.212890625	25
202.244415283203	3381.41357421875	2.16
205.11808013916	20551.8833007812	13.14
207.097396850586	3845.00024414062	2.46
208.270767211914	3350.55541992188	2.14
219.135238647461	3163.32836914062	2.02
255.378860473633	3034.83129882812	1.94
270.143188476562	3606.33642578125	2.31
276.966583251953	3468.1474609375	2.22
304.058044433594	3342.54663085938	2.14
304.39501953125	3399.11840820312	2.17
309.902038574219	3108.3212890625	1.99

RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
118.766929626465	2792.95947265625	0.21
133.049362182617	4987.00708007812	0.38
155.031463623047	6253.12939453125	0.48
155.032363891602	3902.88134765625	0.3
156.391296386719	3223.2578125	0.25
173.128509521484	4659.6298828125	0.36
174.131927490234	11407.2829589844	0.88
175.022644042969	1303447.25	100
193.032424926758	3446.2578125	0.26
193.298492431641	2871.95751953125	0.22
194.809097290039	2825.58129882812	0.22
216.04899597168	19431.1591796875	1.49
294.689575195312	3187.49096679688	0.24
307.064880371094	112655.33203125	8.64

RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
101.071449279785	48478.1953125	7.64
102.055252075195	7670.65087890625	1.21
107.049453735352	45553.19921875	7.18
110.155097961426	2676.5810546875	0.42
112.037281036377	85147.5859375	13.43
118.064765930176	5521.37060546875	0.87
119.049392700195	170980.6875	26.96
122.226097106934	2590.57788085938	0.41
128.505966186523	2817.84057617188	0.44
129.102386474609	19331.947265625	3.05
130.049987792969	634170.25	100
130.086410522461	27528.513671875	4.34
136.075668334961	334873.158447266	52.8
140.068290710449	10018.8166503906	1.58
142.047698974609	4177.8212890625	0.66
147.044296264648	79662.3125	12.56
147.076385498047	580076.5625	91.47
147.112426757812	29871.99609375	4.71
150.052665710449	61469.9375	9.69
150.443908691406	2979.03173828125	0.47
152.053649902344	6134.9091796875	0.97
161.502365112305	2828.345703125	0.45
164.070419311523	6033.85009765625	0.95
165.054351806641	4315.41455078125	0.68
171.076309204102	4954.19189453125	0.78
181.097259521484	39991.01171875	6.31
182.080657958984	3655.09594726562	0.58
195.074569702148	17532.904296875	2.76
202.086074829102	6956.16845703125	1.1
208.992401123047	3394.27856445312	0.54
211.104759216309	13888.5063476562	2.19
213.083847045898	15632.0244140625	2.46
221.125801086426	5436.90771484375	0.86
231.580581665039	2973.04028320312	0.47
234.454711914062	2736.16625976562	0.43
239.136528015137	118789.87890625	18.73
241.37614440918	3378.51806640625	0.53
245.100341796875	3069.955078125	0.48
248.093536376953	5122.92138671875	0.81
250.42936706543	2767.24926757812	0.44
258.075561523438	4643.25	0.73
266.110534667969	46120.03125	7.27
274.932250976562	3154.478515625	0.5
276.086181640625	35498.7421875	5.6
283.275482177734	3348.0849609375	0.53
292.165405273438	3616.77392578125	0.57
293.112335205078	16164.1708984375	2.55
304.273651123047	2863.95190429688	0.45
310.14013671875	39121.29296875	6.17
310.17350769043	244785.870849609	38.6
332.187194824219	2774.29077148438	0.44

RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
102.048942565918	4303.8115234375	0.45
102.055358886719	49099.8896484375	5.08
103.05436706543	7600.23388671875	0.79
107.049310684204	11809.7557373047	1.22
109.065208435059	5418.91796875	0.56
114.61727142334	2876.46118164062	0.3
119.04940032959	179391.00390625	18.57
119.307312011719	3252.21557617188	0.34
120.052787780762	10326.5603027344	1.07
121.065071105957	11237.3334960938	1.16
123.044271469116	285969.004882812	29.6
125.071075439453	5314.79223632812	0.55
130.049911499023	158658.584960938	16.42
131.053672790527	29080.9599609375	3.01
134.996307373047	3666.89208984375	0.38
136.07572555542	966213.015625	100
137.060760498047	3881.92492675781	0.4
137.079208374023	93793.65625	9.71
147.043998718262	148454.690429688	15.36
147.076271057129	46299.0361328125	4.79
148.047470092773	6516.5263671875	0.67
148.060165405273	5060.16064453125	0.52
148.079872131348	27249.5419921875	2.82
148.084915161133	2965.43701171875	0.31
151.880661010742	4251.25390625	0.44
153.065826416016	16059.1528320312	1.66
155.041900634766	2950.26489257812	0.31
159.057067871094	2885.26391601562	0.3
165.040451049805	6191.5	0.64
165.054618835449	615694.97265625	63.72
166.294631958008	4826.2314453125	0.5
173.486709594727	3112.88696289062	0.32
176.294235229492	3482.40258789062	0.36
182.081188201904	353090.7734375	36.54
192.803115844727	2815.35791015625	0.29
202.086135864258	120572.661132812	12.48
202.100662231445	5722.71240234375	0.59
208.105644226074	6027.32958984375	0.62
212.064224243164	40951.513671875	4.24
212.546920776367	3294.35961914062	0.34
215.030548095703	2844.96044921875	0.29
219.112503051758	3053.4462890625	0.32
220.097061157227	4142.263671875	0.43
225.296691894531	3369.232421875	0.35
246.04460144043	4092.14892578125	0.42
247.107585906982	160139.884521484	16.57
248.09130859375	111737.50390625	11.56
248.334350585938	4942.72265625	0.51
250.001190185547	4457.26806640625	0.46
261.415008544922	3475.93676757812	0.36
266.758697509766	3608.98876953125	0.37
275.164428710938	4258.0537109375	0.44
290.621398925781	4374.6171875	0.45
293.112396240234	32461.78125	3.36
293.114105224609	29779.12890625	3.08
294.09651184082	75939.826171875	7.86
294.107330322266	3196.60620117188	0.33
297.643768310547	3068.45141601562	0.32
311.131500244141	43559.3193359375	4.51
311.137954711914	3476.56726074219	0.36
313.788848876953	3409.77734375	0.35
320.026641845703	3267.57104492188	0.34

RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.525428771973	4244.95068359375	35.51
101.695213317871	3385.59912109375	28.32
119.048828125	4152.005859375	34.74
123.044132232666	3785.5224609375	31.67
124.907073974609	4038.091796875	33.78
126.253456115723	3662.13037109375	30.64
130.359146118164	3944.45581054688	33
136.075408935547	7209.80151367188	60.32
145.595932006836	3384.28491210938	28.31
150.716735839844	4027.36254882812	33.69
165.054832458496	11952.9467773438	100
182.080932617188	4217.93798828125	35.29
183.308929443359	3979.28833007812	33.29
190.214126586914	3634.75854492188	30.41
275.897308349609	4505.84912109375	37.7
285.324310302734	4988.541015625	41.73
313.157730102539	5351.81689453125	44.77
324.759063720703	3623.89794921875	30.32
329.386474609375	3902.72241210938	32.65

RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
100.63224029541	2963.869140625	0.4
101.071395874023	149174.751831055	20.26
101.206703186035	3570.3681640625	0.48
102.055271148682	24799.04296875	3.37
108.080657958984	4892.19140625	0.66
108.081634521484	10953.9453125	1.49
110.071514129639	4683.70764160156	0.64
110.096813201904	52555.44140625	7.14
110.366577148438	3414.05200195312	0.46
112.075988769531	35052.5234375	4.76
112.112503051758	26669.7333984375	3.62
112.67554473877	3376.37451171875	0.46
113.071197509766	4852.32629394531	0.66
118.086502075195	21080.421875	2.86
120.065803527832	56865.564453125	7.72
122.827262878418	3484.9326171875	0.47
128.107093811035	220110.3671875	29.89
128.354934692383	3170.56494140625	0.43
129.102348327637	93544.12890625	12.7
130.049980163574	13078.6883544922	1.78
130.086334228516	207334.921875	28.16
131.081161499023	3706.05786132812	0.5
136.075912475586	3415.15625	0.46
138.09105682373	10252.4157714844	1.39
140.070541381836	5268.96630859375	0.72
141.065902709961	4718.63427734375	0.64
142.122779846191	7076.05712890625	0.96
144.102104187012	3472.76672363281	0.47
145.727447509766	2849.14697265625	0.39
146.079727172852	3270.75537109375	0.44
155.117156982422	16230.1065673828	2.2
155.118110656738	19353.3371582031	2.63
155.306137084961	2754.38598632812	0.37
156.076416015625	4794.39697265625	0.65
156.077651977539	3957.36669921875	0.54
156.100448608398	3721.38208007812	0.51
157.097118377686	25811.8729248047	3.51
159.076553344727	9673.98974609375	1.31
165.269470214844	2941.64770507812	0.4
169.59992980957	2906.36572265625	0.39
171.077926635742	3279.56762695312	0.45
173.12837600708	736402.455566406	100
175.107643127441	98712.125	13.4
183.112533569336	5188.830078125	0.7
185.092338562012	8837.73626708984	1.2
185.542449951172	2855.73461914062	0.39
185.871612548828	3396.39013671875	0.46
187.072006225586	5646.04931640625	0.77
187.144203186035	13531.6088867188	1.84
189.085006713867	4207.75341796875	0.57
196.677001953125	3836.27905273438	0.52
201.12349319458	81805.4133300781	11.11
201.141998291016	4870.205078125	0.66
203.102951049805	40584.607421875	5.51
206.069625854492	3313.53002929688	0.45
206.911346435547	3781.48364257812	0.51
207.097984313965	13394.4077148438	1.82
212.083724975586	2866.78637695312	0.39
219.133857727051	27836.3818359375	3.78
221.113983154297	5093.689453125	0.69
224.080978393555	4571.36254882812	0.62
229.116897583008	2883.51318359375	0.39
237.601058959961	2892.41748046875	0.39
241.118682861328	6213.60546875	0.84
258.145965576172	26688.8759765625	3.62
259.127563476562	6199.59521484375	0.84
259.129089355469	6648.86767578125	0.9
263.309234619141	3296.20361328125	0.45
265.652374267578	3211.76806640625	0.44
276.698638916016	3204.525390625	0.44
279.226867675781	3227.61767578125	0.44
291.824340820312	2872.27758789062	0.39
302.170928955078	15033.4965820312	2.04
304.179077148438	2929.642578125	0.4
307.448608398438	2918.53735351562	0.4
320.157135009766	5962.02001953125	0.81
342.055236816406	3642.53344726562	0.49
343.174377441406	4363.37353515625	0.59

RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
106.13370513916	3051.279296875	31.77
128.50553894043	3386.35693359375	35.26
129.365707397461	3141.83325195312	32.72
137.635299682617	2781.98217773438	28.97
144.017776489258	2624.34545898438	27.33
153.065856933594	2935.0458984375	30.56
155.72932434082	2785.9228515625	29.01
174.750671386719	2664.54467773438	27.75
179.621505737305	2628.43286132812	27.37
190.996322631836	6637.37841796875	69.12
190.997634887695	3309.103515625	34.46
211.282440185547	2709.78198242188	28.22
212.091339111328	2775.75756835938	28.91
222.567947387695	2769.4775390625	28.84
256.982543945312	3841.45336914062	40
305.012542724609	5284.28857421875	55.03
323.039337158203	9602.89892578125	100
344.520050048828	3327.75537109375	34.65
348.558624267578	3066.99365234375	31.94

RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.055431365967	27022.8269042969	42.2
109.076393127441	4476.58837890625	6.99
130.049758911133	24178.3735351562	37.76
157.133674621582	64029.02734375	100
201.086990356445	60467.7214355469	94.44
219.097457885742	39047.7158203125	60.98
233.113388061523	43867.30859375	68.51

RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
102.039459228516	3126.5771484375	1.3
102.055393218994	28924.8486328125	12.03
105.638916015625	2670.29809570312	1.11
115.054626464844	5557.07958984375	2.31
117.057487487793	6078.82861328125	2.53
117.070014953613	3981.421875	1.66
118.06526184082	3313.49340820312	1.38
130.05005645752	4868.30004882812	2.03
130.065113067627	102264.188537598	42.54
130.162689208984	3056.7685546875	1.27
132.071838378906	3012.13842773438	1.25
132.0810546875	102457.63671875	42.63
132.654556274414	3404.462890625	1.42
134.146469116211	3342.78857421875	1.39
142.065338134766	23379.9931640625	9.73
142.121871948242	2997.10668945312	1.25
144.080966949463	95771.9963989258	39.84
146.03205871582	3363.439453125	1.4
148.061050415039	5300.45068359375	2.21
156.029846191406	3091.78295898438	1.29
159.091701507568	240368.406982422	100
160.075492858887	27109.7802734375	11.28
160.094924926758	11488.8818359375	4.78
161.097595214844	4805.8994140625	2
170.059925079346	138106.479553223	57.46
170.158843994141	3004.7626953125	1.25
171.062759399414	3257.57153320312	1.36
172.07551574707	4901.2236328125	2.04
175.081741333008	3287.94970703125	1.37
182.887130737305	3075.35620117188	1.28
185.055725097656	4065.85803222656	1.69
187.143844604492	3390.4921875	1.41
188.070938110352	5657.86596679688	2.35
194.829803466797	3063.95654296875	1.27
200.221343994141	3180.76538085938	1.32
211.62971496582	2979.23071289062	1.24
237.655975341797	2828.33325195312	1.18
237.822662353516	3933.26025390625	1.64
243.971221923828	3058.2705078125	1.27
267.561004638672	3180.29345703125	1.32
271.107147216797	3924.17333984375	1.63
275.105682373047	4434.3291015625	1.84
278.594848632812	3003.77319335938	1.25
290.107940673828	6866.68310546875	2.86
292.225799560547	2910.02954101562	1.21
299.102325439453	15749.515625	6.55
317.112945556641	71396.86328125	29.7
319.119873046875	3982.1943359375	1.66
326.211242675781	3113.96240234375	1.3
331.68310546875	3073.66259765625	1.28
341.972106933594	3192.58032226562	1.33
347.064605712891	3606.46557617188	1.5

RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
101.07145690918	42013.8671875	15.33
102.055435180664	13601.3348388672	4.96
106.050281524658	80382.76171875	29.33
119.081886291504	20982.5908203125	7.66
120.065902709961	36710.8544921875	13.39
129.066047668457	38798.3251953125	14.16
129.102546691895	8172.5771484375	2.98
130.05001449585	32116.1342773438	11.72
131.117923736572	58518.6560058594	21.35
133.06086730957	9769.66430664062	3.56
136.06169128418	84242.04296875	30.74
138.091270446777	17284.3686523438	6.31
142.123107910156	4127.76293945312	1.51
147.076286315918	21140.9025878906	7.71
154.049865722656	16886.4985351562	6.16
155.117904663086	11958.1408691406	4.36
157.061103820801	11410.8273925781	4.16
169.133476257324	36649.73828125	13.37
171.075836181641	15973.2768554688	5.83
173.128398895264	19281.6587524414	7.03
183.112934112549	24968.0172119141	9.11
187.144176483154	35368.5026855469	12.9
195.076560974121	4683.19836425781	1.71
196.144481658936	274085.2265625	100
197.128223419189	174569.551269531	63.69
199.071220397949	22197.138671875	8.1
200.05534362793	19542.0102539062	7.13
200.139255523682	19403.5975341797	7.08
211.107872009277	25114.0581054688	9.16
214.154949188232	99234.4387207031	36.21
216.097702026367	79466.4448242188	28.99
217.081867218018	48405.6391601562	17.66
224.139167785645	42035.3784179688	15.34
225.123352050781	27503.9404296875	10.03
228.134410858154	7447.71801757812	2.72
230.113746643066	16533.8125	6.03
234.108367919922	22634.8635253906	8.26
242.150058746338	21764.7761230469	7.94
329.181488037109	11274.7761230469	4.11
347.136184692383	4085.76953125	1.49

RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055809020996	3488.69775390625	0.63
105.000898361206	16336.8388671875	2.95
105.978281021118	15852.0971679688	2.87
114.001266479492	4553.93688964844	0.82
117.996013641357	6775.927734375	1.23
120.081104278564	13023.3732910156	2.35
122.027236938477	553120.8125	100
130.050018310547	86552.171875	15.65
131.993957519531	7682.41979980469	1.39
153.065776824951	20146.9638671875	3.64
155.081321716309	13938.3671875	2.52
159.021842956543	3775.62109375	0.68
177.999046325684	83820.31640625	15.15
181.060913085938	10014.1801757812	1.81
185.037879943848	58502.39453125	10.58
195.025619506836	160501.0390625	29.02
199.071537017822	26622.7993164062	4.81
205.994037628174	13038.1251220703	2.36
223.020523071289	75684.09375	13.68
231.043304443359	212588.828125	38.43
289.03076171875	21141.5427246094	3.82
335.036277770996	7863.31567382812	1.42

RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
101.071460723877	22447.7890625	9.82
102.055389404297	124352.671875	54.37
102.202476501465	3083.99609375	1.35
112.222114562988	3042.80590820312	1.33
116.071235656738	6828.22705078125	2.99
120.06575012207	122754.9296875	53.68
130.049751281738	29039.6904296875	12.7
140.07054901123	11533.4318847656	5.04
142.122718811035	10574.3703613281	4.62
143.118179321289	3994.87170410156	1.75
148.060852050781	4624.80590820312	2.02
152.107116699219	3751.466796875	1.64
154.849838256836	3004.14819335938	1.31
169.06022644043	4621.54443359375	2.02
170.118118286133	7709.37158203125	3.37
185.092147827148	11393.6999511719	4.98
187.144096374512	105053.1640625	45.94
197.129096984863	10520.5854492188	4.6
202.127166748047	4503.88134765625	1.97
213.086868286133	78922.734375	34.51
215.138969421387	228697.65625	100
231.097595214844	136025.984375	59.48
231.119110107422	6252.3779296875	2.73
231.143371582031	3239.9208984375	1.42
238.79475402832	3672.62524414062	1.61
242.328903198242	3181.13891601562	1.39
243.1337890625	47365.04296875	20.71
249.107627868652	8284.73291015625	3.62

RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.313407897949	6955.587890625	2.25
103.620452880859	5906.43359375	1.91
119.049404144287	67519.607421875	21.83
120.495223999023	7355.00341796875	2.38
123.0442237854	108176.8671875	34.98
124.589881896973	6751.685546875	2.18
136.075706481934	309278.046875	100
147.044059753418	50436.212890625	16.31
152.85009765625	7171.017578125	2.32
160.325393676758	6112.95458984375	1.98
165.054527282715	239925.640625	77.58
182.081161499023	135656.0546875	43.86
215.139312744141	8024.45361328125	2.59
216.112907409668	12928.3149414062	4.18
216.143112182617	8893.7724609375	2.88
246.316207885742	5869.61962890625	1.9
253.381652832031	6271.06396484375	2.03
351.907806396484	7833.08203125	2.53
353.493469238281	6891.98046875	2.23
362.615264892578	7317.9599609375	2.37

RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071403503418	12982.2459716797	22.05
102.055458068848	19944.7926025391	33.88
116.034637451172	3510.90710449219	5.96
129.066040039062	10699.6577148438	18.18
129.102325439453	13277.869140625	22.56
130.049957275391	58865.9428710938	100
130.086296081543	5697.1201171875	9.68
133.060848236084	14135.4111328125	24.01
134.044826507568	12062.333984375	20.49
138.091274261475	4080.06127929688	6.93
141.102306365967	11987.3245849609	20.36
147.076362609863	49614.8515625	84.28
148.060459136963	4352.32922363281	7.39
155.117980957031	10163.3474121094	17.27
183.11319732666	11204.8664550781	19.03
187.107566833496	30181.8891601562	51.27
196.144451141357	15253.4743652344	25.91
197.128623962402	19183.3891601562	32.59
200.139324188232	15710.8400878906	26.69
201.123405456543	35459.3984375	60.24
215.139488220215	23211.8754882812	39.43
229.118267059326	6735.91967773438	11.44
244.092918395996	9322.70654296875	15.84

RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
102.766708374023	3929.609375	7.5
117.806762695312	3366.19604492188	6.43
118.686012268066	3622.3388671875	6.91
123.743171691895	3217.89379882812	6.14
125.071136474609	12022.4211425781	22.95
128.317962646484	2899.56469726562	5.53
136.075866699219	23457.38671875	44.78
142.836349487305	3245.5166015625	6.2
147.454162597656	3399.47290039062	6.49
151.377349853516	3015.4287109375	5.76
155.045272827148	3647.17114257812	6.96
165.054244995117	5754.60986328125	10.98
167.081008911133	6179.26220703125	11.8
167.082138061523	5944.7177734375	11.35
175.066543579102	3524.22631835938	6.73
182.081329345703	4438.41357421875	8.47
185.092002868652	52388.046875	100
196.059860229492	4624.06640625	8.83
196.061447143555	4606.38916015625	8.79
211.785034179688	3312.98022460938	6.32
213.086883544922	6513.75048828125	12.43
243.112808227539	6943.72216796875	13.25
243.903228759766	3231.54345703125	6.17
279.134262084961	20368.2421875	38.88
317.111999511719	7535.61669921875	14.38
317.114227294922	13560.7890625	25.89
359.123138427734	5193.3125	9.91
359.126098632812	3799.70556640625	7.25
394.346771240234	3509.42309570312	6.7

RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
100.988891601562	43947.080078125	1.04
101.309761047363	3056.51245117188	0.07
108.061096191406	3763.66381835938	0.09
109.599235534668	2997.06420898438	0.07
116.995037078857	111392.933898926	2.63
123.777450561523	8107.2958984375	0.19
124.999862670898	51841.46484375	1.22
136.999862670898	251506.359375	5.93
140.010749816895	95939.6484375	2.26
140.450241088867	8842.6044921875	0.21
140.528503417969	8499.00390625	0.2
141.789901733398	3405.86743164062	0.08
155.010334014893	4240725.03125	100
156.013954162598	17596.9311523438	0.41
157.014739990234	87486.65625	2.06
159.085784912109	3452.07983398438	0.08
169.349212646484	3243.4013671875	0.08
173.020824432373	353005.354003906	8.32
173.036026000977	18195.396484375	0.43
173.584411621094	3040.2529296875	0.07
175.025650024414	10171.7297363281	0.24
178.950508117676	33158.3759765625	0.78
193.485229492188	3269.10034179688	0.08
195.501876831055	7862.93017578125	0.19
196.037071228027	49913.736328125	1.18
201.402801513672	7493.45556640625	0.18
211.036575317383	265732.752563477	6.27
213.039443969727	4484.9384765625	0.11
213.640502929688	9425.62890625	0.22
216.965675354004	142565.0078125	3.36
222.872299194336	7800.2646484375	0.18
229.047023773193	386616.955200195	9.12
229.070068359375	19001.33984375	0.45
231.051681518555	5354.7197265625	0.13
234.976566314697	479061.331665039	11.3
236.981048583984	5037.50830078125	0.12
247.057487487793	131127.1796875	3.09
254.277374267578	4000.4482421875	0.09
257.992340087891	16358.1513671875	0.39
291.002975463867	203816.6875	4.81
309.013046264648	24559.9672851562	0.58
311.400085449219	10430.2568359375	0.25
364.542114257812	7702.04541015625	0.18
373.381866455078	3680.00122070312	0.09
376.881713867188	8704.376953125	0.21
404.745391845703	7731.3017578125	0.18

RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
136.051010131836	4214.84375	1.59
136.061767578125	170576.3046875	64.29
137.045783996582	265340.859375	100
149.350723266602	2960.25122070312	1.12
152.028915405273	3706.61962890625	1.4
155.559341430664	3138.55590820312	1.18
176.857574462891	3244.943359375	1.22
191.558868408203	3635.75805664062	1.37
207.745498657227	2866.4462890625	1.08
215.409362792969	3903.9443359375	1.47
254.295944213867	4236.8359375	1.6
305.455352783203	3670.34033203125	1.38

RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055618286133	3558.69995117188	16.65
120.080558776855	4530.3798828125	21.19
120.081420898438	3910.62768554688	18.29
132.102210998535	3878.61560058594	18.14
139.996002197266	3161.169921875	14.79
152.552886962891	3656.74609375	17.1
164.107551574707	5284.36694335938	24.72
169.504211425781	3314.57250976562	15.5
174.759521484375	3360.31762695312	15.72
230.140182495117	3358.00244140625	15.71
241.255187988281	3994.02172851562	18.68
243.135665893555	3991.35827636719	18.67
244.20588684082	3930.2548828125	18.38
267.45654296875	4267.03759765625	19.96
339.154739379883	21379.2734375	100
387.176788330078	4423.681640625	20.69
404.268035888672	3815.27880859375	17.85
438.548736572266	3631.70874023438	16.99
442.898986816406	3885.36962890625	18.17

RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
100.022125244141	4625.44140625	0.65
100.719017028809	3763.74951171875	0.53
107.576271057129	4735.4990234375	0.67
109.076524734497	20480.990234375	2.88
110.071723937988	14743.712890625	2.07
110.401245117188	3418.24340820312	0.48
112.021869659424	79995.734375	11.25
113.366981506348	3165.77563476562	0.45
114.024883270264	11422.1201171875	1.61
114.037574768066	11824.7127685547	1.66
115.541198730469	3385.00244140625	0.48
121.469749450684	3152.97924804688	0.44
122.071641921997	6516.54113769531	0.92
126.233474731445	3327.49194335938	0.47
126.549896240234	3256.05395507812	0.46
127.032583236694	471138.859375	66.29
128.040386199951	710760.3125	100
129.048183441162	57302.4111328125	8.06
129.066558837891	4622.013671875	0.65
131.77490234375	3932.56909179688	0.55
136.077072143555	5147.11962890625	0.72
136.087074279785	21517.296875	3.03
137.094879150391	32409.6010742188	4.56
138.102600097656	28306.8862304688	3.98
139.032386779785	77151.568359375	10.85
140.118263244629	5251.27661132812	0.74
140.147064208984	3347.60473632812	0.47
141.048042297363	143646.43359375	20.21
142.019592285156	3923.31298828125	0.55
145.079452514648	3976.85620117188	0.56
155.081253051758	34531.5834960938	4.86
155.081878662109	42803.56640625	6.02
156.059150695801	3940.05224609375	0.55
158.311553955078	3326.94677734375	0.47
160.029987335205	27621.7407226562	3.89
160.364395141602	3934.6845703125	0.55
164.081844329834	6884.97021484375	0.97
167.027667999268	9330.1650390625	1.31
168.059448242188	6491.17895507812	0.91
169.067504882812	5221.84265136719	0.73
170.07458114624	154369.56640625	21.72
182.092395782471	375700.375	52.86
184.108131408691	22535.6166992188	3.17
185.037769317627	83031.794921875	11.68
192.237030029297	4258.80029296875	0.6
200.7451171875	3717.48681640625	0.52
208.914321899414	3762.73291015625	0.53
212.58805847168	3808.69091796875	0.54
214.06413269043	40119.607421875	5.64
215.071594238281	30723.140625	4.32
215.072902679443	19633.1513671875	2.76
216.080024719238	240310.37890625	33.81
217.347595214844	4307.0146484375	0.61
220.97737121582	4221.736328125	0.59
328.149810791016	4235.30517578125	0.6
429.137390136719	48311.54296875	6.8
429.18994140625	6761.64990234375	0.95
443.335296630859	3914.4736328125	0.55

RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.581962585449	3264.87109375	10.2
116.071166992188	3482.65063476562	10.88
132.101989746094	22861.818359375	71.43
140.506622314453	3661.59790039062	11.44
147.764419555664	3555.626953125	11.11
166.32194519043	3513.9169921875	10.98
173.128684997559	15047.4008789062	47.02
190.630355834961	3462.4130859375	10.82
219.13419342041	18938.3564453125	59.17
223.021774291992	3237.18212890625	10.11
237.121078491211	10533.7990722656	32.91
241.07926940918	10459.0668945312	32.68
272.117065429688	3352.75439453125	10.48
272.986541748047	3474.1796875	10.86
298.806793212891	3269.32861328125	10.21
319.409149169922	3631.1552734375	11.35
328.813140869141	3904.8525390625	12.2
338.132110595703	21197.6826171875	66.23
434.605041503906	3691.54809570312	11.53
437.200073242188	32005.328125	100
437.202575683594	31969.298828125	99.89

RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.97029876709	3784.47021484375	8.69
104.049896240234	3122.90185546875	7.17
116.335182189941	3076.12817382812	7.07
116.576026916504	2942.82885742188	6.76
173.128524780273	11933.6540527344	27.41
183.460662841797	3233.1337890625	7.43
242.185913085938	4649.87841796875	10.68
431.172515869141	3883.38818359375	8.92
452.189651489258	43539.763671875	100

RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
108.938446044922	3487.57153320312	0.24
110.10814666748	3973.40063476562	0.28
112.037200927734	64088.408203125	4.45
143.304336547852	4037.703125	0.28
150.591278076172	5008.4482421875	0.35
153.052314758301	41625.958984375	2.89
194.078971862793	5477.90405273438	0.38
224.089454650879	63665.341796875	4.42
242.099769592285	1441747.6875	100
483.839416503906	4609.6552734375	0.32

RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | 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_inter' 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:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
102.055366516113	21051.8110351562	10.42
102.06177520752	3275.78784179688	1.62
103.278198242188	3364.96044921875	1.67
103.568260192871	3338.787109375	1.65
109.02855682373	5442.65234375	2.69
112.885681152344	3330.005859375	1.65
116.070863723755	19604.572265625	9.7
117.074157714844	4382.4052734375	2.17
126.054988861084	42696.5297851562	21.13
127.058540344238	15406.0958251953	7.63
130.050010681152	17191.7501220703	8.51
131.052932739258	3582.9775390625	1.77
138.054950714111	202033.9140625	100
139.058448791504	100415.36328125	49.7
144.065536499023	52288.6015625	25.88
145.068897247314	22610.4614257812	11.19
148.060371398926	65520.4560546875	32.43
149.063915252686	19582.2504882812	9.69
164.992126464844	3413.22827148438	1.69
168.065673828125	34472.0927734375	17.06
169.069103240967	22984.6337890625	11.38
186.076126098633	28176.646484375	13.95
187.079540252686	18965.4482421875	9.39
199.405822753906	3979.18115234375	1.97
218.489898681641	3360.4560546875	1.66
241.122634887695	3873.60595703125	1.92
259.666381835938	4058.85961914062	2.01
267.132629394531	3835.806640625	1.9
276.075790405273	5173.6982421875	2.56
292.791442871094	3937.0400390625	1.95
301.13948059082	13626.3889160156	6.74
302.142250061035	25419.3266601562	12.58
360.640808105469	4196.35400390625	2.08
396.660095214844	3955.03051757812	1.96
480.125091552734	3905.12133789062	1.93

RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.690208435059	5716.66162109375	0.05
112.050846099854	11784687	100
174.621200561523	5244.80419921875	0.04
200.266555786133	5990.37744140625	0.05
244.092681884766	114135.3828125	0.97
294.906677246094	6473.75732421875	0.05
448.8837890625	6051.86181640625	0.05

RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
101.02392578125	4665.49853515625	0.46
102.055374145508	147275.96875	14.46
102.392883300781	3496.21337890625	0.34
108.04434967041	4591.63720703125	0.45
108.044906616211	7338.142578125	0.72
109.028678894043	35977.96484375	3.53
110.060516357422	4515.4990234375	0.44
112.050483703613	5202.08544921875	0.51
114.055294036865	8047.6591796875	0.79
116.070938110352	148026.921875	14.53
126.055130004883	383223.53125	37.62
127.039051055908	19638.7255859375	1.93
130.049903869629	124625.0859375	12.23
131.064346313477	4367.2939453125	0.43
133.538024902344	3557.1923828125	0.35
134.355972290039	4310.93603515625	0.42
136.169921875	4170.79638671875	0.41
138.054985046387	1018626.90625	100
140.379119873047	4150.32763671875	0.41
144.054061889648	6955.7412109375	0.68
144.065574645996	275421.6875	27.04
148.060394287109	523997.53125	51.44
150.054046630859	3918.6318359375	0.38
168.051147460938	6748.05224609375	0.66
168.065574645996	174448.5546875	17.13
186.076110839844	123347.046875	12.11
197.289779663086	4408.47607421875	0.43
219.097625732422	8514.79125976562	0.84
230.102722167969	7866.95288085938	0.77
239.558517456055	4159.935546875	0.41
258.096481323242	12516.89453125	1.23
285.323272705078	4496.87939453125	0.44
291.116821289062	6737.97021484375	0.66
291.118927001953	8675.626953125	0.85
301.107269287109	5462.4970703125	0.54
301.139266967773	89015.59375	8.74
302.220367431641	3734.84155273438	0.37
319.864624023438	4290.947265625	0.42
329.133895874023	12967.8857421875	1.27
332.25048828125	4750.3056640625	0.47
342.581665039062	3982.03881835938	0.39
376.824645996094	3809.353515625	0.37
426.685913085938	4104.65283203125	0.4

RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
101.778099060059	3795.03295898438	0.42
106.049766540527	6611.89404296875	0.74
109.610725402832	3484.1552734375	0.39
110.071098327637	19380.7294921875	2.16
113.020816802979	9337.1875	1.04
126.054611206055	5812.5556640625	0.65
127.031745910645	4190.18701171875	0.47
136.075546264648	26832.8837890625	2.99
137.078796386719	9176.759765625	1.02
138.054496765137	22557.607421875	2.51
148.036193847656	6227.35693359375	0.69
159.81298828125	3442.19995117188	0.38
167.347625732422	4180.2548828125	0.47
170.04133605957	5330.70458984375	0.59
180.837631225586	3948.50952148438	0.44
184.057907104492	8015.86474609375	0.89
186.075622558594	4476.88330078125	0.5
188.469665527344	3955.94091796875	0.44
195.686859130859	3936.31909179688	0.44
200.988327026367	3759.4541015625	0.42
208.058097839355	58436.056640625	6.5
210.997604370117	4414.2978515625	0.49
214.955703735352	4026.87036132812	0.45
226.046966552734	7511.52294921875	0.84
226.068435668945	146951.8125	16.35
236.147369384766	6149.79077148438	0.68
241.538787841797	4289.0048828125	0.48
244.78190612793	4454.5654296875	0.5
276.721008300781	3612.77392578125	0.4
279.0947265625	24795.88671875	2.76
296.157531738281	4649.9521484375	0.52
297.103424072266	4021.5634765625	0.45
298.089447021484	615103.03125	68.43
308.5830078125	4018.92358398438	0.45
311.841857910156	3540.38208007812	0.39
313.098754882812	4193.3427734375	0.47
323.121139526367	466568.765625	51.91
351.116027832031	196796	21.89
368.141418457031	7687.5947265625	0.86
368.143646240234	8117.44580078125	0.9
369.124267578125	5257.81591796875	0.58
369.126586914062	886075.9375	98.58
452.164505004883	53825.01953125	5.99
480.157821655273	18973.7768554688	2.11
498.169242858887	898832.592529297	100

RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | 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_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.034912109375	5403.05908203125	0.28
118.086486816406	5748.27075195312	0.3
119.035583496094	4770.26611328125	0.25
137.045799255371	1940576.6875	100
143.80290222168	3752.88916015625	0.19
185.164245605469	6015.66552734375	0.31
188.177719116211	3627.47534179688	0.19
231.170310974121	77430.171875	3.99
473.909973144531	4030.2705078125	0.21
author	computational-metabolomics
date	Fri, 13 Sep 2024 12:25:50 +0000
parents	5ff9d40c7a42
children