ACCESSION: MSBNK-Eawag-EQ358055
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3580

CH$NAME: Albendazole
CH$NAME: Methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₂S
CH$EXACT_MASS: 265.08850
CH$SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 54965-21-8
CH$LINK: CHEBI 16664
CH$LINK: KEGG C01779
CH$LINK: PUBCHEM CID:2082
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1998
CH$LINK: COMPTOX DTXSID0022563

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 264.0812
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 1.9.6

PK$SPLASH: splash10-000i-0900000000-96ae063a35ee4fe53390
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9758 CNS- 1 57.9757 1.15
  65.0146 C3HN2- 1 65.0145 1.82
  65.9986 C3NO- 1 65.9985 1.56
  81.9758 C3NS- 1 81.9757 0.69
  89.0147 C5HN2- 1 89.0145 1.89
  90.0224 C5H2N2- 1 90.0223 0.93
  91.0303 C5H3N2- 1 91.0302 0.97
  94.9836 C4HNS- 1 94.9835 0.44
  102.0225 C6H2N2- 1 102.0223 1.21
  106.0172 C5H2N2O- 1 106.0173 -0.58
  108.9867 C4HN2S- 1 108.9866 0.99
  116.0256 C6H2N3- 1 116.0254 1.63
  117.0096 C6HN2O- 1 117.0094 1.14
  132.9866 C6HN2S- 1 132.9866 0.21
  133.9946 C6H2N2S- 1 133.9944 1.14
  135.0025 C6H3N2S- 1 135.0022 1.68
  158.0363 C8H4N3O- 1 158.036 1.93
  159.9977 C7H2N3S- 1 159.9975 1.43
  161.0056 C7H3N3S- 1 161.0053 1.7
  189.0005 C8H3N3OS- 1 189.0002 1.32
  190.0088 C8H4N3OS- 2 190.0081 3.91
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.9758 588824.4 92
  65.0146 30905.2 4
  65.9986 7814.6 1
  81.9758 70400.5 11
  89.0147 7176.8 1
  90.0224 75090.5 11
  91.0303 13146.5 2
  94.9836 28333.6 4
  102.0225 7771.3 1
  106.0172 16491.9 2
  108.9867 29955.2 4
  116.0256 13029.9 2
  117.0096 11636.2 1
  132.9866 12622.3 1
  133.9946 112452.6 17
  135.0025 10774.3 1
  158.0363 15732.3 2
  159.9977 677110.2 105
  161.0056 1396935.9 218
  189.0005 6391191.5 999
  190.0088 8051.6 1
//