ACCESSION: MSBNK-LCSB-LU024805
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 75; 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 9747
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9745
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6715304.0625
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-3920000000-7b6299595066330d9d49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.12
55.0179 C3H3O+ 1 55.0178 1.86
63.0229 C5H3+ 1 63.0229 -1.01
64.9786 H2O2P+ 2 64.9787 -1.35
65.0385 C5H5+ 1 65.0386 -0.42
68.9793 C3HS+ 1 68.9793 -0.53
68.997 C3HO2+ 1 68.9971 -0.82
75.0227 C6H3+ 1 75.0229 -2.39
77.0385 C6H5+ 1 77.0386 -1.28
89.0385 C7H5+ 1 89.0386 -0.56
91.0542 C7H7+ 1 91.0542 0.16
94.0412 C6H6O+ 1 94.0413 -0.9
95.0492 C6H7O+ 1 95.0491 0.26
98.015 C8H2+ 1 98.0151 -0.78
98.9842 H4O4P+ 2 98.9842 0.16
100.9884 C3HO4+ 1 100.9869 14.44
102.0463 C8H6+ 1 102.0464 -0.53
103.0542 C8H7+ 1 103.0542 -0.12
104.0621 C8H8+ 1 104.0621 0.8
109.005 C2H6O3P+ 2 109.0049 0.56
112.9602 C4H2PS+ 1 112.9609 -6.6
114.0462 C9H6+ 2 114.0464 -1.67
114.9614 H4O3PS+ 2 114.9613 0.33
115.0543 C9H7+ 2 115.0542 0.24
116.9948 H6O5P+ 2 116.9947 0.49
118.0413 C8H6O+ 1 118.0413 -0.5
119.0492 C8H7O+ 1 119.0491 0.12
121.0107 C7H5S+ 1 121.0106 0.29
121.0283 C7H5O2+ 1 121.0284 -0.69
122.9998 C7H4Cl+ 2 122.9996 1.46
123.0263 C7H7S+ 1 123.0263 -0.2
124.9969 ClH11OPS+ 1 124.9951 13.9
128.9769 CH6O3PS+ 2 128.977 -0.49
129.0448 ClH15O3P+ 3 129.0442 4.89
131.0104 CH8O5P+ 2 131.0104 0.17
131.0492 C9H7O+ 2 131.0491 0.3
132.057 C9H8O+ 2 132.057 0.09
132.9719 H6O4PS+ 2 132.9719 -0.21
133.0107 C8H5S+ 1 133.0106 0.62
134.0185 C8H6S+ 1 134.0185 0.29
134.9808 CH9ClOPS+ 1 134.9795 10.09
135.0263 C8H7S+ 1 135.0263 0.09
136.0077 C8H5Cl+ 2 136.0074 1.72
136.0343 C8H8S+ 1 136.0341 1.46
137.0153 C8H6Cl+ 2 137.0153 0.51
138.0232 C8H7Cl+ 2 138.0231 1.08
139.0309 C8H8Cl+ 2 139.0309 -0.12
147.0263 C9H7S+ 2 147.0263 0.08
147.0441 C9H7O2+ 3 147.0441 0
148.0341 C9H8S+ 2 148.0341 -0.11
148.0519 C9H8O2+ 2 148.0519 0.22
149.0056 C8H5OS+ 2 149.0056 0.17
149.0153 C9H6Cl+ 2 149.0153 0.36
150.0231 C9H7Cl+ 2 150.0231 -0.13
153.0102 C8H6ClO+ 2 153.0102 0.38
159.0441 C4H12ClO4+ 4 159.0419 14.28
159.0553 CH17ClO4P+ 3 159.0547 3.57
162.0134 C9H6OS+ 2 162.0134 0.38
163.0212 C9H7OS+ 3 163.0212 0.11
164.0291 C9H8OS+ 3 164.029 0.13
165.0027 C8H5O2S+ 1 165.0005 13.24
165.0102 C9H6ClO+ 3 165.0102 -0.09
166.0181 C9H7ClO+ 3 166.018 0.39
167.0259 C9H8ClO+ 3 167.0258 0.31
167.979 C7H5OPS+ 3 167.9793 -2.04
168.9873 C8H6ClS+ 4 168.9873 0.01
169.969 C7H4ClOP+ 2 169.9683 4.34
171.003 C8H8ClS+ 4 171.003 -0.13
172.9549 C6H3ClO2P+ 2 172.9554 -2.78
172.969 C9HO2S+ 3 172.9692 -0.74
173.9626 C6H4ClO2P+ 2 173.9632 -3.36
175.0389 C10H7O3+ 3 175.039 -0.29
180.9872 C8H6OPS+ 4 180.9871 0.09
181.0052 C9H6ClO2+ 3 181.0051 0.56
182.0128 C9H7ClO2+ 3 182.0129 -0.35
191.0161 C10H7O2S+ 3 191.0161 -0.35
192.0239 C10H8O2S+ 3 192.024 -0.16
193.0048 C9H6O3P+ 4 193.0049 -0.46
194.013 C10H7ClO2+ 4 194.0129 0.71
196.9824 C9H6ClOS+ 3 196.9822 0.88
197.9905 C9H7ClOS+ 3 197.9901 1.98
198.9634 C8H4ClO2S+ 2 198.9615 9.48
198.9962 C2H13ClO4PS+ 5 198.9955 3.55
207.9745 C10H5ClOS+ 3 207.9744 0.36
208.9314 C5H2ClO5S+ 1 208.9306 3.63
208.9999 C10H6ClO3+ 2 209 -0.33
210.0079 C10H7ClO3+ 3 210.0078 0.35
210.048 C8H15ClO2S+ 3 210.0476 1.84
211.0157 C10H8ClO3+ 3 211.0156 0.45
217.029 C5H14O5PS+ 5 217.0294 -1.86
224.9772 C10H6ClO2S+ 3 224.9772 0.02
225.985 C10H7ClO2S+ 3 225.985 0.25
226.9929 C10H8ClO2S+ 3 226.9928 0.2
256.9766 C10H7ClO4P+ 2 256.9765 0.35
270.9382 C10H5ClO3PS+ 2 270.938 0.83
272.0087 C14H9O2PS+ 1 272.0055 11.5
273.012 C8H15ClO4PS+ 2 273.0112 2.91
288.0033 C14H9O3PS+ 1 288.0005 9.98
288.9486 C10H7ClO4PS+ 2 288.9486 0.04
289.0066 C8H15ClO5PS+ 3 289.0061 1.87
290.9821 C14H9ClOPS+ 1 290.9795 8.89
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
53.0385 3066.2 3
55.0179 2416.2 2
63.0229 3481.7 4
64.9786 11032.9 13
65.0385 31339.2 37
68.9793 15212.5 17
68.997 6987.1 8
75.0227 5138.5 6
77.0385 3005.2 3
89.0385 3660.4 4
91.0542 134698.1 159
94.0412 2495.7 2
95.0492 8390.8 9
98.015 4233.8 5
98.9842 845610.9 999
100.9884 18913.6 22
102.0463 31913.6 37
103.0542 91683.8 108
104.0621 10184.6 12
109.005 14977.4 17
112.9602 10109.8 11
114.0462 2921.3 3
114.9614 244517 288
115.0543 285741.8 337
116.9948 19077 22
118.0413 5117.6 6
119.0492 34364.7 40
121.0107 9876.4 11
121.0283 2351.5 2
122.9998 3595.6 4
123.0263 8228.7 9
124.9969 3598.6 4
128.9769 11065.2 13
129.0448 3132.4 3
131.0104 17589.3 20
131.0492 245673.9 290
132.057 98392.8 116
132.9719 3060.7 3
133.0107 2257.6 2
134.0185 17578 20
134.9808 7514.4 8
135.0263 106668.7 126
136.0077 2590.6 3
136.0343 10571.6 12
137.0153 27703.1 32
138.0232 7219.2 8
139.0309 3456 4
147.0263 214663 253
147.0441 46456 54
148.0341 36925.2 43
148.0519 62189.5 73
149.0056 4221.2 4
149.0153 40555.9 47
150.0231 80973.6 95
153.0102 7373.7 8
159.0441 57570.8 68
159.0553 4450.4 5
162.0134 23659.9 27
163.0212 120261.4 142
164.0291 144974.6 171
165.0027 4399 5
165.0102 43042.1 50
166.0181 105769.7 124
167.0259 2499.4 2
167.979 5171.3 6
168.9873 14261.8 16
169.969 11118.2 13
171.003 34275.1 40
172.9549 8259.4 9
172.969 5206.4 6
173.9626 200606.9 236
175.0389 14990.5 17
180.9872 7323.4 8
181.0052 16160.5 19
182.0128 49190.6 58
191.0161 62275.5 73
192.0239 11453.4 13
193.0048 9110 10
194.013 152632.6 180
196.9824 43820.7 51
197.9905 14500 17
198.9634 3552.8 4
198.9962 5048.8 5
207.9745 3131.2 3
208.9314 10937.2 12
208.9999 9263.9 10
210.0079 25517.4 30
210.048 10591.8 12
211.0157 130179 153
217.029 3950.2 4
224.9772 15814 18
225.985 233080.1 275
226.9929 363025.5 428
256.9766 41391.5 48
270.9382 5525.7 6
272.0087 4326.4 5
273.012 19904.5 23
288.0033 7056.2 8
288.9486 12441.1 14
289.0066 25196.9 29
290.9821 7517.9 8
//
