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MassBank Record: LU043806

Oxfendazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU043806
RECORD_TITLE: Oxfendazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 7569
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7565

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1349087.625
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$SPLASH: splash10-0536-0900000000-6bbaa23118db56df776b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0308 C4H4+ 1 52.0308 1.79
  53.0387 C4H5+ 1 53.0386 1.61
  67.0417 C4H5N+ 1 67.0417 1.1
  69.0083 C2HN2O+ 1 69.0083 -0.53
  77.026 C5H3N+ 1 77.026 0.05
  79.0417 C5H5N+ 1 79.0417 0.72
  91.0416 C6H5N+ 2 91.0417 -0.06
  92.037 C5H4N2+ 1 92.0369 0.74
  95.0366 C5H5NO+ 1 95.0366 0.69
  96.0445 C5H6NO+ 1 96.0444 1.35
  97.0108 C5H5S+ 1 97.0106 1.16
  97.0523 C5H7NO+ 1 97.0522 1.36
  103.0418 C7H5N+ 2 103.0417 1.24
  104.037 C6H4N2+ 2 104.0369 0.57
  105.0448 C6H5N2+ 2 105.0447 0.67
  106.0527 C6H6N2+ 2 106.0525 1.43
  116.0369 C7H4N2+ 2 116.0369 0.39
  118.0526 C7H6N2+ 2 118.0525 0.58
  119.048 C6H5N3+ 3 119.0478 1.66
  119.0605 C7H7N2+ 2 119.0604 1.31
  122.006 C6H4NS+ 1 122.0059 0.72
  122.0476 C6H6N2O+ 1 122.0475 1.39
  125.006 C6H5OS+ 2 125.0056 3.77
  129.0448 C8H5N2+ 2 129.0447 0.48
  130.0401 C7H4N3+ 3 130.04 1.1
  131.0479 C7H5N3+ 3 131.0478 1
  132.0559 C7H6N3+ 3 132.0556 1.83
  133.0636 C7H7N3+ 3 133.0634 1.03
  134.0478 C7H6N2O+ 1 134.0475 2.45
  136.027 C6H4N2O2+ 1 136.0267 1.97
  146.0349 C7H4N3O+ 2 146.0349 -0.02
  146.0714 C8H8N3+ 3 146.0713 0.96
  147.0429 C7H5N3O+ 2 147.0427 1.14
  147.0554 C8H7N2O+ 1 147.0553 1.01
  158.035 C8H4N3O+ 2 158.0349 0.57
  159.0429 C8H5N3O+ 2 159.0427 0.87
  160.0509 C8H6N3O+ 2 160.0505 2.22
  163.038 C7H5N3O2+ 2 163.0376 2.57
  171.0263 C11H7S+ 1 171.0263 0.01
  172.0343 C11H8S+ 1 172.0341 0.82
  174.03 C8H4N3O2+ 2 174.0298 1.18
  175.0376 C8H5N3O2+ 2 175.0376 0.06
  178.0072 C7H4N3OS+ 3 178.007 1.25
  190.0071 C8H4N3OS+ 3 190.007 0.67
  191.0327 C8H5N3O3+ 1 191.0325 0.79
  193.0371 C12H5N2O+ 1 193.0396 -13.2
  196.022 C12H6NS+ 1 196.0215 2.27
  198.0373 C12H8NS+ 2 198.0372 0.3
  199.0453 C12H9NS+ 2 199.045 1.39
  207.0099 C8H5N3O2S+ 3 207.0097 1.21
  211.0325 C12H7N2S+ 2 211.0324 0.46
  223.0594 C15H11S+ 1 223.0576 8.01
  224.0403 C13H8N2S+ 2 224.0403 0.12
  225.0482 C13H9N2S+ 2 225.0481 0.48
  234.0667 C14H8N3O+ 2 234.0662 2.28
  235.0744 C14H9N3O+ 2 235.074 1.71
  238.0436 C13H8N3S+ 3 238.0433 1.14
  239.0514 C13H9N3S+ 3 239.0512 0.91
  241.0437 C13H9N2OS+ 1 241.043 2.99
  252.0229 C13H6N3OS+ 2 252.0226 0.98
  265.0309 C14H7N3OS+ 1 265.0304 1.64
  266.0385 C14H8N3OS+ 1 266.0383 0.79
  267.0464 C14H9N3OS+ 1 267.0461 1.21
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  52.0308 11685.3 9
  53.0387 5877.5 5
  67.0417 4982 4
  69.0083 3443.6 2
  77.026 81108.1 69
  79.0417 37711 32
  91.0416 19651 16
  92.037 9880.5 8
  95.0366 25676.6 21
  96.0445 8136.7 6
  97.0108 20685.1 17
  97.0523 31352.8 26
  103.0418 23329.3 19
  104.037 297685.5 254
  105.0448 66393.6 56
  106.0527 6398.8 5
  116.0369 20121.7 17
  118.0526 29949.3 25
  119.048 25034.2 21
  119.0605 36318.7 31
  122.006 12763.7 10
  122.0476 9131.8 7
  125.006 4999.2 4
  129.0448 6940.1 5
  130.0401 18920.1 16
  131.0479 736461.7 630
  132.0559 4657.5 3
  133.0636 7572.7 6
  134.0478 7502.9 6
  136.027 21171 18
  146.0349 2698 2
  146.0714 32045.8 27
  147.0429 40837.2 34
  147.0554 8683.2 7
  158.035 3815.3 3
  159.0429 604505.7 517
  160.0509 2720.9 2
  163.038 2667.5 2
  171.0263 24095.2 20
  172.0343 4982.2 4
  174.03 73554.7 62
  175.0376 16195.9 13
  178.0072 3283.5 2
  190.0071 34929.9 29
  191.0327 1167501.2 999
  193.0371 6014.5 5
  196.022 24392.9 20
  198.0373 28144.1 24
  199.0453 8423.8 7
  207.0099 39910.6 34
  211.0325 19746.6 16
  223.0594 3014.9 2
  224.0403 32942.4 28
  225.0482 2115.8 1
  234.0667 5064.5 4
  235.0744 15133 12
  238.0436 43574.1 37
  239.0514 4962.9 4
  241.0437 6107.4 5
  252.0229 6464.8 5
  265.0309 23437.2 20
  266.0385 142818.9 122
  267.0464 3670.6 3
//

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