annotate test-data/similarity/rcx_exposome_pesticides_subset.msp @ 5:98e63fb5f8be draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71

NAME: Acephate
SCANNUMBER: 1161
RETENTIONTIME: 1.232997
PRECURSORMZ: 184.0194
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C4H10NO3PS
INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
INCHI: 
SMILES: COP(=O)(N=C(O)C)SC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
90.09368	1128
93.11512	1241
95.10279	1118
101.31465	1152
102.90688	1322
103.98039	1201
112.01607	12289
112.99994	38027
115.00399	1634
124.98121	922
128.97701	9208
132.57193	1350
135.84808	1428
142.99275	16419
147.94205	1750
173.5094	2353

NAME: Carbaryl
SCANNUMBER: 2257
RETENTIONTIME: 5.259445
PRECURSORMZ: 202.0863
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H11NO2
INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(Oc1cccc2c1cccc2)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 1
145.06491	1326147	"Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"

NAME: Dicrotophos
SCANNUMBER: 1516
RETENTIONTIME: 2.025499
PRECURSORMZ: 238.0844
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H16NO5P
INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
INCHI: 
SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 5
112.074	102027
112.07591	9070987	"Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
127.01563	3230337	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
193.02605	7897744	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
238.08437	2973124	"Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"

NAME: Dimethoate
SCANNUMBER: 1865
RETENTIONTIME: 2.866696
PRECURSORMZ: 230.0072
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C5H12NO3PS2
INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
INCHI: 
SMILES: CN=C(CSP(=S)(OC)OC)O
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
88.0219	548446	"Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
124.98233	183861	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
142.99275	722053	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
156.95422	80792	"Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
170.97	1426256	"Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
197.98123	240915	"Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
198.96501	5415933	"Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
230.00722	497851	"Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"

NAME: Dimethomorph
SCANNUMBER: 3852
RETENTIONTIME: 7.060486
PRECURSORMZ: 388.1316
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H22NO4Cl
INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
INCHI: 
SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 
INSTRUMENT: LC Orbitrap Fusion Tribrid MS
INSTRUMENTTYPE: LC-ESI-Orbitrap
IONIZATION: ESI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
114.05532	468862	"Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
125.01571	886745	"Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
138.99484	4138370	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
155.0705	425164	"Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
165.05519	15513399	"Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
165.06543	350695
195.08057	386226	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
215.0262	490061	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
223.07544	702025	"Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
227.02576	230514	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
229.04225	216308	"Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
235.07555	241142	"Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
238.09914	1323577	"Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
242.04929	2449236
243.02142	891584	"Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
257.03726	578874	"Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
258.04443	3232295
266.0943	358273	"Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
270.04492	608851
273.06772	3866006	"Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
286.03912	483547
301.06311	4060551	"Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"