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MassBank Record: MSBNK-LCSB-LU043804

Oxfendazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU043804
RECORD_TITLE: Oxfendazole; 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 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 7621
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7619
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1842623.90625
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$SPLASH: splash10-052f-0920000000-42e83f52e1b7440e44c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0082 C2HN2O+ 1 69.0083 -2.41
  77.026 C5H3N+ 1 77.026 -0.05
  97.0107 C5H5S+ 1 97.0106 0.45
  103.0417 C7H5N+ 2 103.0417 0.65
  104.0369 C6H4N2+ 2 104.0369 -0.09
  105.0447 C6H5N2+ 2 105.0447 -0.27
  106.0527 C6H6N2+ 2 106.0525 1.57
  118.0527 C7H6N2+ 2 118.0525 0.9
  119.0481 C6H5N3+ 3 119.0478 2.43
  119.0604 C7H7N2+ 2 119.0604 0.54
  125.0057 C6H5OS+ 2 125.0056 0.97
  131.0479 C7H5N3+ 3 131.0478 0.42
  133.0398 C7H5N2O+ 1 133.0396 0.96
  133.0636 C7H7N3+ 3 133.0634 0.8
  134.0474 C7H6N2O+ 1 134.0475 -0.39
  135.0429 C6H5N3O+ 2 135.0427 1.13
  146.035 C7H4N3O+ 2 146.0349 0.6
  146.0712 C8H8N3+ 3 146.0713 -0.19
  147.0427 C7H5N3O+ 2 147.0427 -0.11
  158.0355 C8H4N3O+ 2 158.0349 4.04
  159.0428 C8H5N3O+ 2 159.0427 0.29
  160.0506 C8H6N3O+ 2 160.0505 0.6
  174.0298 C8H4N3O2+ 2 174.0298 -0.14
  175.0377 C8H5N3O2+ 2 175.0376 0.32
  190.0067 C8H4N3OS+ 3 190.007 -1.57
  191.0326 C8H5N3O3+ 1 191.0325 0.39
  191.0688 C9H9N3O2+ 2 191.0689 -0.69
  193.0369 C12H5N2O+ 1 193.0396 -14.15
  198.0378 C12H8NS+ 1 198.0372 2.92
  199.0448 C12H9NS+ 2 199.045 -1.14
  206.0021 C8H4N3O2S+ 3 206.0019 1.19
  207.0098 C8H5N3O2S+ 3 207.0097 0.69
  223.0588 C15H11S+ 1 223.0576 5.61
  224.0405 C13H8N2S+ 2 224.0403 1.01
  225.024 C13H7NOS+ 1 225.0243 -1.25
  225.0485 C13H9N2S+ 2 225.0481 1.64
  234.0662 C14H8N3O+ 2 234.0662 0.26
  235.0742 C14H9N3O+ 2 235.074 0.93
  236.0822 C14H10N3O+ 2 236.0818 1.41
  238.0435 C13H8N3S+ 3 238.0433 0.76
  239.0362 C9H9N3O3S+ 1 239.0359 1.02
  239.0505 C13H9N3S+ 3 239.0512 -2.92
  252.0232 C13H6N3OS+ 2 252.0226 2.5
  266.0384 C14H8N3OS+ 1 266.0383 0.45
  267.0461 C14H9N3OS+ 1 267.0461 0.18
  284.0491 C14H10N3O2S+ 1 284.0488 0.96
  298.0636 C15H12N3O2S+ 1 298.0645 -2.76
  299.0718 C15H13N3O2S+ 1 299.0723 -1.67
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  69.0082 4009.8 2
  77.026 2052.8 1
  97.0107 14583.3 10
  103.0417 1958.3 1
  104.0369 6756 4
  105.0447 3231.9 2
  106.0527 2676.4 1
  118.0527 9911.3 7
  119.0481 3046.5 2
  119.0604 20527.4 14
  125.0057 29028.3 21
  131.0479 49427.9 35
  133.0398 3669.1 2
  133.0636 13880 10
  134.0474 4902 3
  135.0429 4965.6 3
  146.035 3139.8 2
  146.0712 40435.1 29
  147.0427 30246.7 21
  158.0355 3347 2
  159.0428 803662.9 584
  160.0506 4197.6 3
  174.0298 13934 10
  175.0377 105294.6 76
  190.0067 2082.6 1
  191.0326 1374338.9 999
  191.0688 90732.7 65
  193.0369 5232.8 3
  198.0378 3869.2 2
  199.0448 12260.3 8
  206.0021 6176.2 4
  207.0098 263530.1 191
  223.0588 148239.3 107
  224.0405 4481.3 3
  225.024 2763.5 2
  225.0485 3980.7 2
  234.0662 6168 4
  235.0742 10456.1 7
  236.0822 2434.9 1
  238.0435 5825.6 4
  239.0362 19967 14
  239.0505 4385.7 3
  252.0232 2696.4 1
  266.0384 172710 125
  267.0461 181276.3 131
  284.0491 10624 7
  298.0636 4409.7 3
  299.0718 11907 8
//

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