ACCESSION: MSBNK-Eawag-EQ318005
RECORD_TITLE: Thiabendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3180

CH$NAME: Thiabendazole
CH$NAME: 2-(4-Thiazolyl)benzimidazole
CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₇N₃S
CH$EXACT_MASS: 201.03607
CH$SMILES: c1(c2cscn2)[nH]c2ccccc2n1
CH$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$LINK: CAS 148-79-8
CH$LINK: KEGG D00372
CH$LINK: PUBCHEM CID:5430
CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5237
CH$LINK: COMPTOX DTXSID0021337

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 202.0433
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0fb9-0930000000-6c1cb6f8999732f4dfc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.28
  92.0495 C6H6N+ 1 92.0495 -0.06
  104.0495 C7H6N+ 1 104.0495 0.52
  118.0524 C7H6N2+ 1 118.0525 -1.01
  119.0604 C7H7N2+ 1 119.0604 0.38
  129.0448 C8H5N2+ 1 129.0447 0.97
  131.0604 C8H7N2+ 1 131.0604 0.12
  134.0056 C7H4NS+ 1 134.0059 -2.36
  143.0604 C9H7N2+ 1 143.0604 0.32
  148.0214 C8H6NS+ 1 148.0215 -1.13
  152.0164 C7H6NOS+ 1 152.0165 -0.6
  157.0634 C9H7N3+ 1 157.0634 -0.06
  158.0713 C9H8N3+ 1 158.0713 -0.09
  161.0168 C8H5N2S+ 1 161.0168 0.21
  168.0558 C10H6N3+ 1 168.0556 0.99
  169.0635 C10H7N3+ 1 169.0634 0.48
  170.0713 C10H8N3+ 1 170.0713 0.04
  174.0246 C9H6N2S+ 1 174.0246 -0.29
  175.0325 C9H7N2S+ 1 175.0324 0.08
  202.0433 C10H8N3S+ 1 202.0433 -0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0387 13637145.8 43
  92.0495 24802192.1 79
  104.0495 2299552.9 7
  118.0524 1085927.2 3
  119.0604 769866.1 2
  129.0448 565924.4 1
  131.0604 100615082.4 321
  134.0056 1203123.2 3
  143.0604 10931257.6 34
  148.0214 507871.1 1
  152.0164 497497.5 1
  157.0634 1772697.6 5
  158.0713 9412295.9 30
  161.0168 835811.8 2
  168.0558 641479.5 2
  169.0635 1585122 5
  170.0713 4072879.6 12
  174.0246 654820.4 2
  175.0325 313106642.8 999
  202.0433 160642328.2 512
//