ACCESSION: MSBNK-LCSB-LU120105
RECORD_TITLE: Thiabendazole; 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 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 5833
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5831
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 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$CHROMATOGRAPHY: RETENTION_TIME 11.145 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 31889865.75
MS$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$SPLASH: splash10-004i-0920000000-4bf17e9dcc7772e3b618
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.33
92.0495 C6H6N+ 1 92.0495 -0.11
104.0494 C7H6N+ 1 104.0495 -0.62
118.0524 C7H6N2+ 1 118.0525 -1.65
119.0604 C7H7N2+ 1 119.0604 -0.19
129.0447 C8H5N2+ 1 129.0447 -0.57
131.0604 C8H7N2+ 1 131.0604 -0.05
134.0058 C7H4NS+ 1 134.0059 -0.36
142.0528 C9H6N2+ 1 142.0525 1.66
143.0604 C9H7N2+ 1 143.0604 0.07
144.0558 C8H6N3+ 1 144.0556 1.07
148.0218 C8H6NS+ 1 148.0215 1.59
151.0326 C7H7N2S+ 1 151.0324 0.73
157.0636 C9H7N3+ 1 157.0634 0.73
158.0713 C9H8N3+ 1 158.0713 -0.02
161.017 C8H5N2S+ 1 161.0168 1.15
162.0248 C8H6N2S+ 1 162.0246 1.25
168.0558 C10H6N3+ 1 168.0556 0.87
169.0633 C10H7N3+ 1 169.0634 -0.74
170.0713 C10H8N3+ 1 170.0713 0.36
174.0248 C9H6N2S+ 1 174.0246 1.17
175.0324 C9H7N2S+ 1 175.0324 -0.22
202.0433 C10H8N3S+ 1 202.0433 -0.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0386 975489.3 52
92.0495 1639372 88
104.0494 101821.1 5
118.0524 37725 2
119.0604 44073.9 2
129.0447 34691.7 1
131.0604 6304164.5 340
134.0058 64731.1 3
142.0528 28048.3 1
143.0604 648921.9 35
144.0558 19667.1 1
148.0218 24907.3 1
151.0326 22632.2 1
157.0636 122372.6 6
158.0713 614797.9 33
161.017 31903.3 1
162.0248 25013.2 1
168.0558 27875.3 1
169.0633 93922.6 5
170.0713 231700.6 12
174.0248 30166 1
175.0324 18509476 999
202.0433 8439644 455
//
