ACCESSION: MSBNK-Eawag-EQ358056
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-052r-2900000000-6103a7173b7b7689ee52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9758 CNS- 1 57.9757 1.15
  64.0068 C3N2- 1 64.0067 1.62
  65.0146 C3HN2- 1 65.0145 1.36
  65.9986 C3NO- 1 65.9985 1.41
  71.9677 C2OS- 1 71.9675 3
  74.0039 C5N- 1 74.0036 3.61
  77.0148 C4HN2- 1 77.0145 2.97
  79.0066 C4HNO- 1 79.0064 2.5
  81.9758 C3NS- 1 81.9757 1.05
  89.0147 C5HN2- 1 89.0145 2.45
  90.0224 C5H2N2- 1 90.0223 1.04
  91.0303 C5H3N2- 1 91.0302 0.97
  94.9836 C4HNS- 1 94.9835 1.28
  101.0146 C6HN2- 1 101.0145 0.38
  102.0224 C6H2N2- 1 102.0223 0.52
  106.0174 C5H2N2O- 1 106.0173 1.69
  106.9839 C5HNS- 1 106.9835 3.47
  107.9789 C4N2S- 1 107.9788 1.6
  108.9867 C4HN2S- 1 108.9866 0.99
  116.0257 C6H2N3- 1 116.0254 2.06
  117.0097 C6HN2O- 1 117.0094 2.43
  118.0177 C6H2N2O- 1 118.0173 3.29
  121.9947 C5H2N2S- 1 121.9944 1.99
  128.0257 C7H2N3- 1 128.0254 1.95
  129.0334 C7H3N3- 1 129.0332 1.04
  132.9867 C6HN2S- 1 132.9866 1.03
  133.9946 C6H2N2S- 1 133.9944 1.51
  135.0025 C6H3N2S- 1 135.0022 1.54
  158.0362 C8H4N3O- 1 158.036 1.36
  159.9978 C7H2N3S- 1 159.9975 1.74
  161.0056 C7H3N3S- 1 161.0053 1.7
  162.0135 C7H4N3S- 1 162.0131 1.96
  189.0006 C8H3N3OS- 1 189.0002 1.84
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  57.9758 1361788.6 472
  64.0068 4645.6 1
  65.0146 95852.7 33
  65.9986 27766.5 9
  71.9677 7136.6 2
  74.0039 4566.1 1
  77.0148 7460.1 2
  79.0066 3905.4 1
  81.9758 143156.4 49
  89.0147 13009.5 4
  90.0224 144157.1 50
  91.0303 21602.6 7
  94.9836 48946.6 16
  101.0146 28813.4 10
  102.0224 23203.6 8
  106.0174 18139.4 6
  106.9839 3858.9 1
  107.9789 3046.4 1
  108.9867 79237.9 27
  116.0257 25767.3 8
  117.0097 19239 6
  118.0177 4454.1 1
  121.9947 4178.2 1
  128.0257 16114.1 5
  129.0334 15392 5
  132.9867 59066.3 20
  133.9946 167807.9 58
  135.0025 44759.5 15
  158.0362 13851.8 4
  159.9978 1424249.9 494
  161.0056 1297729.9 450
  162.0135 7903.3 2
  189.0006 2876475.8 999
//