ACCESSION: MSBNK-LCSB-LU024804
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 248
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9760
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9757
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Coumaphos
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16ClO5PS
CH$EXACT_MASS: 362.0145
CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2
CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
CH$LINK: CAS
56-72-4
CH$LINK: CHEBI
3903
CH$LINK: KEGG
C11025
CH$LINK: PUBCHEM
CID:2871
CH$LINK: INCHIKEY
BXNANOICGRISHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2768
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.628 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6801599.65625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-002b-6790000000-f359be461ff4836daad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.07
68.9971 C3HO2+ 1 68.9971 -0.71
91.0543 C7H7+ 1 91.0542 0.5
96.9507 H2O2PS+ 2 96.9508 -0.64
98.9842 H4O4P+ 2 98.9842 0.39
102.0464 C8H6+ 1 102.0464 -0.08
103.0542 C8H7+ 1 103.0542 -0.34
108.984 C6H2Cl+ 2 108.984 0.51
112.9603 C4H2PS+ 1 112.9609 -5.93
114.9614 H4O3PS+ 2 114.9613 0.46
115.0543 C9H7+ 2 115.0542 0.24
116.9948 H6O5P+ 2 116.9947 0.23
119.0492 C8H7O+ 1 119.0491 0.83
121.0287 C7H5O2+ 1 121.0284 2.46
122.0319 C4H11PS+ 1 122.0314 4.32
123.0262 C7H7S+ 1 123.0263 -0.95
124.9969 ClH11OPS+ 1 124.9951 13.83
125.0156 C7H6Cl+ 2 125.0153 2.41
127.0155 C2H8O4P+ 2 127.0155 0.61
128.9767 CH6O3PS+ 2 128.977 -1.91
129.0198 C5H5O4+ 2 129.0182 12.19
131.0492 C9H7O+ 2 131.0491 0.42
132.0569 C9H8O+ 2 132.057 -0.14
134.0187 C8H6S+ 1 134.0185 1.54
135.0263 C8H7S+ 1 135.0263 -0.25
136.034 C8H8S+ 1 136.0341 -0.68
137.0152 C8H6Cl+ 2 137.0153 -0.16
139.0313 C8H8Cl+ 2 139.0309 2.74
147.0264 C9H7S+ 1 147.0263 0.49
147.0441 C9H7O2+ 3 147.0441 0
148.034 C9H8S+ 2 148.0341 -0.52
148.0518 C9H8O2+ 3 148.0519 -0.81
149.0155 C9H6Cl+ 2 149.0153 1.59
150.0231 C9H7Cl+ 2 150.0231 0.37
155.0258 C8H8ClO+ 2 155.0258 0.12
159.0441 C4H12ClO4+ 4 159.0419 14.37
162.0136 C9H6OS+ 2 162.0134 1.42
163.0212 C9H7OS+ 3 163.0212 0.11
164.0291 C9H8OS+ 3 164.029 0.41
165.0102 C9H6ClO+ 3 165.0102 0.46
166.0181 C9H7ClO+ 2 166.018 0.94
167.0259 C9H8ClO+ 3 167.0258 0.58
168.9874 C8H6ClS+ 4 168.9873 0.19
169.9685 C7H4ClOP+ 2 169.9683 1.55
171.0032 C8H8ClS+ 4 171.003 1.12
172.9548 C6H3ClO2P+ 2 172.9554 -3.49
172.969 C9HO2S+ 3 172.9692 -1.27
173.9627 C6H4ClO2P+ 2 173.9632 -3.1
175.0391 C10H7O3+ 3 175.039 0.58
181.0052 C9H6ClO2+ 3 181.0051 0.39
182.013 C9H7ClO2+ 3 182.0129 0.66
188.968 C7H7ClPS+ 2 188.9689 -4.62
191.0162 C10H7O2S+ 3 191.0161 0.61
192.0241 C10H8O2S+ 3 192.024 0.63
193.0048 C9H6O3P+ 4 193.0049 -0.38
194.0131 C10H7ClO2+ 4 194.0129 0.94
196.9822 C9H6ClOS+ 3 196.9822 -0.21
197.9914 C9H7ClOS+ 2 197.9901 6.91
198.9641 C8H4ClO2S+ 2 198.9615 13
198.9976 C8H8O2PS+ 3 198.9977 -0.65
208.9315 C5H2ClO5S+ 1 208.9306 4.43
209.0003 C10H6ClO3+ 4 209 1.5
210.0079 C10H7ClO3+ 3 210.0078 0.28
211.0158 C10H8ClO3+ 3 211.0156 0.52
224.9772 C10H6ClO2S+ 3 224.9772 0.16
225.9851 C10H7ClO2S+ 3 225.985 0.52
226.9929 C10H8ClO2S+ 3 226.9928 0.27
256.9765 C10H7ClO4P+ 2 256.9765 -0.12
270.9378 C10H5ClO3PS+ 2 270.938 -0.63
272.0088 C14H9O2PS+ 1 272.0055 11.95
273.0117 C8H15ClO4PS+ 3 273.0112 1.91
288.0029 C14H9O3PS+ 1 288.0005 8.39
288.9486 C10H7ClO4PS+ 2 288.9486 0.04
289.0065 C8H15ClO5PS+ 3 289.0061 1.34
290.9821 C14H9ClOPS+ 1 290.9795 8.89
306.9581 C10H9ClO5PS+ 2 306.9591 -3.35
320.9741 C11H11ClO5PS+ 2 320.9748 -2.16
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
65.0386 9501 5
68.9971 3455.1 2
91.0543 62046.2 38
96.9507 5361.8 3
98.9842 1625195.8 999
102.0464 7408.1 4
103.0542 33016 20
108.984 3158.7 1
112.9603 3821 2
114.9614 182552.3 112
115.0543 131158.2 80
116.9948 27976.6 17
119.0492 12597.7 7
121.0287 3130.3 1
122.0319 2566.8 1
123.0262 3964.2 2
124.9969 3518.2 2
125.0156 2578.8 1
127.0155 43433.2 26
128.9767 7462.6 4
129.0198 2402 1
131.0492 97019.1 59
132.0569 73687.8 45
134.0187 5947.7 3
135.0263 41821.7 25
136.034 2856.5 1
137.0152 9298.1 5
139.0313 3109.4 1
147.0264 162568.9 99
147.0441 24700.4 15
148.034 32469.4 19
148.0518 23089.5 14
149.0155 18200.9 11
150.0231 96337.2 59
155.0258 16286.6 10
159.0441 16197.3 9
162.0136 7588.4 4
163.0212 74754.2 45
164.0291 87388.1 53
165.0102 20975.4 12
166.0181 62180.2 38
167.0259 6214 3
168.9874 3202.2 1
169.9685 19622.8 12
171.0032 29791.3 18
172.9548 8405.3 5
172.969 9792 6
173.9627 348817.5 214
175.0391 11359.7 6
181.0052 7555.7 4
182.013 6397 3
188.968 3209.9 1
191.0162 53934.8 33
192.0241 13784.2 8
193.0048 10953.4 6
194.0131 160908.8 98
196.9822 35009.7 21
197.9914 2515.6 1
198.9641 7699.3 4
198.9976 7678.2 4
208.9315 145259.3 89
209.0003 14198 8
210.0079 26449.2 16
211.0158 352453.8 216
224.9772 44786.1 27
225.9851 311078.5 191
226.9929 1333811.5 819
256.9765 31398.1 19
270.9378 22447.6 13
272.0088 5048.4 3
273.0117 31247.9 19
288.0029 7209.1 4
288.9486 107868.2 66
289.0065 21482.2 13
290.9821 39611.3 24
306.9581 4601.7 2
320.9741 20624.4 12
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