ACCESSION: MSBNK-Eawag-EQ358059
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-9f06e0952a63ae1312b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.35
  56.9805 C2HS- 1 56.9804 0.8
  57.9758 CNS- 1 57.9757 1.15
  64.0068 C3N2- 1 64.0067 1.93
  64.0193 C4H2N- 1 64.0193 0.43
  65.0146 C3HN2- 1 65.0145 1.67
  74.0038 C5N- 1 74.0036 2.67
  76.0194 C5H2N- 1 76.0193 1.81
  79.9728 C4S- 1 79.9726 1.63
  80.9806 C4HS- 1 80.9804 1.42
  81.9758 C3NS- 1 81.9757 1.42
  83.9915 C3H2NS- 1 83.9913 2.22
  89.0147 C5HN2- 1 89.0145 1.55
  90.0099 C4N3- 1 90.0098 1.44
  101.0147 C6HN2- 1 101.0145 1.37
  105.9758 C5NS- 1 105.9757 1.19
  107.9916 C5H2NS- 1 107.9913 2.56
  108.9867 C4HN2S- 1 108.9866 0.89
  132.9867 C6HN2S- 1 132.9866 0.81
  135.0021 C6H3N2S- 1 135.0022 -0.83
  156.0206 C8H2N3O- 1 156.0203 1.57
  159.9977 C7H2N3S- 1 159.9975 1.05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0036 38646.4 34
  56.9805 43740.2 39
  57.9758 1112419.6 999
  64.0068 8094 7
  64.0193 12278.1 11
  65.0146 155146.1 139
  74.0038 101125.9 90
  76.0194 20910.8 18
  79.9728 12802.8 11
  80.9806 10594.8 9
  81.9758 259660.1 233
  83.9915 2935.4 2
  89.0147 41510.6 37
  90.0099 17839.9 16
  101.0147 10718 9
  105.9758 56580.8 50
  107.9916 7556.2 6
  108.9867 13105.1 11
  132.9867 12976.3 11
  135.0021 2254.2 2
  156.0206 8745.7 7
  159.9977 37121 33
//