ACCESSION: MSBNK-LCSB-LU120106
RECORD_TITLE: Thiabendazole; LC-ESI-QFT; MS2; CE: 90; 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 1201
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5826
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5824
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiabendazole
CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₇N₃S
CH$EXACT_MASS: 201.0361
CH$SMILES: N1C2=C(C=CC=C2)N=C1C1=CSC=N1
CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
CH$LINK: CAS 945-65-3
CH$LINK: CHEBI 45979
CH$LINK: KEGG C07131
CH$LINK: PUBCHEM CID:5430
CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5237

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 11.145 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 202.0433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28469943
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$SPLASH: splash10-003r-2900000000-9d5e5948d2cab6444379
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.57
  74.0058 C2H4NS+ 1 74.0059 -0.78
  77.0386 C6H5+ 1 77.0386 0.07
  83.9903 C3H2NS+ 1 83.9902 0.06
  92.0494 C6H6N+ 1 92.0495 -0.44
  93.0572 C6H7N+ 1 93.0573 -1.31
  104.0494 C7H6N+ 1 104.0495 -0.4
  111.001 C4H3N2S+ 1 111.0011 -1.12
  116.0494 C8H6N+ 1 116.0495 -0.59
  117.0573 C8H7N+ 1 117.0573 0.36
  118.0525 C7H6N2+ 1 118.0525 -0.81
  119.0603 C7H7N2+ 1 119.0604 -0.26
  129.0447 C8H5N2+ 1 129.0447 -0.34
  131.0603 C8H7N2+ 1 131.0604 -0.4
  134.0058 C7H4NS+ 1 134.0059 -0.81
  142.0525 C9H6N2+ 1 142.0525 -0.05
  143.0604 C9H7N2+ 1 143.0604 -0.14
  148.0215 C8H6NS+ 1 148.0215 -0.58
  151.0326 C7H7N2S+ 1 151.0324 1.03
  156.0555 C9H6N3+ 1 156.0556 -0.75
  157.0633 C9H7N3+ 1 157.0634 -0.72
  158.0712 C9H8N3+ 1 158.0713 -0.41
  161.0165 C8H5N2S+ 1 161.0168 -1.7
  162.0244 C8H6N2S+ 1 162.0246 -1.1
  168.0556 C10H6N3+ 1 168.0556 -0.13
  169.0633 C10H7N3+ 1 169.0634 -0.83
  170.0712 C10H8N3+ 1 170.0713 -0.45
  174.0246 C9H6N2S+ 1 174.0246 -0.06
  175.0324 C9H7N2S+ 1 175.0324 -0.48
  202.0433 C10H8N3S+ 1 202.0433 -0.44
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0385 3282552.5 274
  74.0058 14086.9 1
  77.0386 19785.2 1
  83.9903 24580.9 2
  92.0494 2751305.8 230
  93.0572 36182.7 3
  104.0494 680171.1 56
  111.001 36031.3 3
  116.0494 24989.5 2
  117.0573 33771.1 2
  118.0525 138094.5 11
  119.0603 48239.5 4
  129.0447 74375.4 6
  131.0603 11943360 999
  134.0058 280583.7 23
  142.0525 77879.1 6
  143.0604 972388.1 81
  148.0215 48442.6 4
  151.0326 17246.7 1
  156.0555 19194.4 1
  157.0633 144715.2 12
  158.0712 352840.4 29
  161.0165 34439.3 2
  162.0244 27709.5 2
  168.0556 47306.2 3
  169.0633 74981.6 6
  170.0712 219644.4 18
  174.0246 46390.7 3
  175.0324 11719890 980
  202.0433 2067583.9 172
//