ACCESSION: MSBNK-LCSB-LU043805
RECORD_TITLE: Oxfendazole; 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 438
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 7593
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7591
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Oxfendazole
CH$NAME: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H13N3O3S
CH$EXACT_MASS: 315.0678
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS
53716-50-0
CH$LINK: CHEBI
35812
CH$LINK: KEGG
D05291
CH$LINK: PUBCHEM
CID:40854
CH$LINK: INCHIKEY
BEZZFPOZAYTVHN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
37316
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.495 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 316.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1680736.25
MS$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$SPLASH: splash10-0006-0910000000-a041a4e39f73fcf8a1d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0308 C4H4+ 1 52.0308 0.76
53.0387 C4H5+ 1 53.0386 2.26
67.0416 C4H5N+ 1 67.0417 -0.04
69.0083 C2HN2O+ 1 69.0083 -0.64
77.0258 C5H3N+ 1 77.026 -2.33
79.0416 C5H5N+ 1 79.0417 -0.82
91.0417 C6H5N+ 2 91.0417 0.45
92.037 C5H4N2+ 1 92.0369 1.07
95.0368 C5H5NO+ 1 95.0366 1.98
96.0442 C5H6NO+ 1 96.0444 -2.23
97.0108 C5H5S+ 1 97.0106 1.71
97.0522 C5H7NO+ 1 97.0522 0.26
103.0417 C7H5N+ 2 103.0417 0.95
104.0369 C6H4N2+ 2 104.0369 -0.02
105.0448 C6H5N2+ 2 105.0447 0.31
106.0524 C6H6N2+ 2 106.0525 -1.09
116.0369 C7H4N2+ 2 116.0369 -0.14
118.0525 C7H6N2+ 2 118.0525 -0.59
119.0478 C6H5N3+ 3 119.0478 -0.2
119.0604 C7H7N2+ 2 119.0604 0.54
122.0061 C6H4NS+ 1 122.0059 1.79
122.0475 C6H6N2O+ 1 122.0475 0.2
125.0056 C6H5OS+ 2 125.0056 0.66
129.0447 C8H5N2+ 2 129.0447 -0.35
130.0399 C7H4N3+ 3 130.04 -0.42
131.0479 C7H5N3+ 3 131.0478 0.65
132.0557 C7H6N3+ 3 132.0556 0.9
133.0399 C7H5N2O+ 1 133.0396 1.88
133.0633 C7H7N3+ 3 133.0634 -0.8
134.0476 C7H6N2O+ 1 134.0475 0.75
135.0429 C6H5N3O+ 2 135.0427 1.01
136.0266 C6H4N2O2+ 1 136.0267 -1.06
146.0713 C8H8N3+ 3 146.0713 0.23
147.0428 C7H5N3O+ 2 147.0427 0.41
147.0552 C8H7N2O+ 1 147.0553 -0.65
159.0428 C8H5N3O+ 2 159.0427 0.39
160.0507 C8H6N3O+ 2 160.0505 0.98
163.0369 C7H5N3O2+ 2 163.0376 -4.36
171.0265 C11H7S+ 1 171.0263 1.26
172.0339 C11H8S+ 1 172.0341 -1.57
174.03 C8H4N3O2+ 2 174.0298 0.92
175.0376 C8H5N3O2+ 2 175.0376 0.06
178.0071 C7H4N3OS+ 3 178.007 0.74
190.007 C8H4N3OS+ 3 190.007 0.27
191.0326 C8H5N3O3+ 1 191.0325 0.39
193.0371 C12H5N2O+ 1 193.0396 -12.96
196.0217 C12H6NS+ 2 196.0215 0.87
198.0373 C12H8NS+ 2 198.0372 0.3
199.045 C12H9NS+ 2 199.045 0.01
207.0098 C8H5N3O2S+ 3 207.0097 0.69
211.0331 C12H7N2S+ 1 211.0324 3.14
223.0589 C15H11S+ 1 223.0576 5.89
224.0404 C13H8N2S+ 2 224.0403 0.39
225.0239 C13H7NOS+ 1 225.0243 -1.59
225.0479 C13H9N2S+ 2 225.0481 -0.94
234.0665 C14H8N3O+ 2 234.0662 1.44
235.0739 C14H9N3O+ 2 235.074 -0.43
238.0434 C13H8N3S+ 3 238.0433 0.05
239.0514 C13H9N3S+ 3 239.0512 0.91
241.0443 C13H9N2OS+ 1 241.043 5.46
252.0227 C13H6N3OS+ 2 252.0226 0.32
265.0313 C14H7N3OS+ 1 265.0304 3.14
266.0384 C14H8N3OS+ 1 266.0383 0.45
267.0464 C14H9N3OS+ 1 267.0461 1.32
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
52.0308 5778.4 3
53.0387 2892.9 1
67.0416 2339.1 1
69.0083 3626.7 2
77.0258 10147.1 6
79.0416 11149.4 7
91.0417 3604.8 2
92.037 2973.2 1
95.0368 4524.5 2
96.0442 1942.1 1
97.0108 20337.9 13
97.0522 8188.4 5
103.0417 6061.8 3
104.0369 59202.9 38
105.0448 16674.1 10
106.0524 3536.9 2
116.0369 7332.7 4
118.0525 18740.3 12
119.0478 13505.8 8
119.0604 27959.4 17
122.0061 2819.7 1
122.0475 3125.7 2
125.0056 14192.6 9
129.0447 2839.4 1
130.0399 4944 3
131.0479 315300.4 202
132.0557 4487.9 2
133.0399 3790.1 2
133.0633 9838.8 6
134.0476 3121.4 2
135.0429 6698.6 4
136.0266 4286.7 2
146.0713 43840.9 28
147.0428 51870.8 33
147.0552 5115 3
159.0428 777100.9 499
160.0507 6173.9 3
163.0369 2369.6 1
171.0265 5121.6 3
172.0339 2471.8 1
174.03 52656.6 33
175.0376 53221.9 34
178.0071 5808.8 3
190.007 14820.2 9
191.0326 1554458.2 999
193.0371 6891.3 4
196.0217 5676.3 3
198.0373 15985.7 10
199.045 11791.6 7
207.0098 140450.9 90
211.0331 3633.5 2
223.0589 23648.9 15
224.0404 14492.2 9
225.0239 3343.4 2
225.0479 5092.6 3
234.0665 5551.3 3
235.0739 17660.8 11
238.0434 23957.8 15
239.0514 7076.2 4
241.0443 2516.1 1
252.0227 6988.7 4
265.0313 7192.7 4
266.0384 247006.5 158
267.0464 42954.9 27
//
