ACCESSION: MSBNK-Eawag-EQ318006
RECORD_TITLE: Thiabendazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0059-1900000000-f8df5dacb9aa1e2f51d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.28
  83.9901 C3H2NS+ 1 83.9902 -1.27
  92.0494 C6H6N+ 1 92.0495 -0.28
  104.0495 C7H6N+ 1 104.0495 -0.05
  110.06 C6H8NO+ 1 110.06 -0.09
  111.001 C4H3N2S+ 1 111.0011 -1.31
  117.0574 C8H7N+ 1 117.0573 0.51
  118.0525 C7H6N2+ 1 118.0525 0
  119.0604 C7H7N2+ 1 119.0604 0.38
  129.045 C8H5N2+ 1 129.0447 2.13
  131.0604 C8H7N2+ 1 131.0604 0.12
  134.0058 C7H4NS+ 1 134.0059 -0.65
  142.0526 C9H6N2+ 1 142.0525 0.43
  143.0604 C9H7N2+ 1 143.0604 0.18
  148.0214 C8H6NS+ 1 148.0215 -0.86
  152.0163 C7H6NOS+ 1 152.0165 -0.8
  157.0634 C9H7N3+ 1 157.0634 -0.31
  158.0712 C9H8N3+ 1 158.0713 -0.15
  161.017 C8H5N2S+ 1 161.0168 1.46
  162.0244 C8H6N2S+ 1 162.0246 -1.24
  168.0554 C10H6N3+ 1 168.0556 -1.09
  169.0635 C10H7N3+ 1 169.0634 0.19
  170.0712 C10H8N3+ 1 170.0713 -0.26
  174.0248 C9H6N2S+ 1 174.0246 0.92
  175.0324 C9H7N2S+ 1 175.0324 -0.09
  202.0433 C10H8N3S+ 1 202.0433 -0.22
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0387 43139147.3 195
  83.9901 265178 1
  92.0494 42211923.1 190
  104.0495 10837483.9 48
  110.06 702620.4 3
  111.001 522109.8 2
  117.0574 622305.2 2
  118.0525 2977416.4 13
  119.0604 866959 3
  129.045 1140852.9 5
  131.0604 198707303.2 898
  134.0058 5421466.1 24
  142.0526 1064105.3 4
  143.0604 17209906.5 77
  148.0214 960873.1 4
  152.0163 1375461.2 6
  157.0634 2925132.7 13
  158.0712 6254372.7 28
  161.017 899751 4
  162.0244 309499.5 1
  168.0554 891825.8 4
  169.0635 1180304.5 5
  170.0712 4299142.9 19
  174.0248 1170451.3 5
  175.0324 220985925.4 999
  202.0433 44259327.5 200
//