MassBank Record: MSBNK-UFZ-UF401502
ACCESSION: MSBNK-UFZ-UF401502
RECORD_TITLE: Thiabendazole; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4015
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=CC=CC=C2N=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$LINK: CHEMSPIDER
5237
CH$LINK: COMPTOX
DTXSID0021337
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.483 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1325
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0fb9-0940000000-3a34cc78ddd0baa309a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0494 C6H6N+ 1 92.0495 -0.5
131.0603 C8H7N2+ 1 131.0604 -0.43
143.0604 C9H7N2+ 1 143.0604 0.18
158.0713 C9H8N3+ 1 158.0713 0.2
170.0714 C10H8N3+ 1 170.0713 0.63
175.0324 C9H7N2S+ 1 175.0324 -0.33
202.0433 C10H8N3S+ 1 202.0433 -0.19
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
92.0494 111444.1 73
131.0603 368035.1 241
143.0604 55530.3 36
158.0713 60005 39
170.0714 24223.7 15
175.0324 1519597.6 999
202.0433 1036076.6 681
//