ACCESSION: MSBNK-Eawag-EQ358004
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 266.0953
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
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$SPLASH: splash10-000x-0950000000-0c5ca5956802aa312e11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0791 C8H9N3+ 1 147.0791 0.01
  158.0349 C8H4N3O+ 1 158.0349 -0.18
  159.0428 C8H5N3O+ 1 159.0427 0.73
  160.0506 C8H6N3O+ 1 160.0505 0.57
  163.0199 C7H5N3S+ 1 163.0199 0.25
  164.0278 C7H6N3S+ 1 164.0277 0.7
  165.0357 C7H7N3S+ 1 165.0355 1.27
  177.0358 C8H7N3S+ 1 177.0355 1.7
  179.0514 C8H9N3S+ 1 179.0512 1.06
  190.0071 C8H4N3OS+ 1 190.007 0.74
  191.0149 C8H5N3OS+ 1 191.0148 0.45
  192.0226 C8H6N3OS+ 1 192.0226 0.16
  204.0226 C9H6N3OS+ 1 204.0226 0
  205.0306 C9H7N3OS+ 1 205.0304 0.95
  206.0747 C10H12N3S+ 1 206.0746 0.17
  223.0412 C9H9N3O2S+ 1 223.041 1.08
  234.0697 C11H12N3OS+ 1 234.0696 0.56
  266.0971 C12H16N3O2S+ 1 266.0958 4.87
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  147.0791 455343.1 1
  158.0349 627255.1 1
  159.0428 82311200 190
  160.0506 4036464.2 9
  163.0199 2414356.2 5
  164.0278 4858961 11
  165.0357 1348675.9 3
  177.0358 506533.5 1
  179.0514 2347938.8 5
  190.0071 4193219.5 9
  191.0149 335764448 778
  192.0226 249039040 577
  204.0226 888213.9 2
  205.0306 2295348.5 5
  206.0747 1420184 3
  223.0412 3099311.5 7
  234.0697 430873920 999
  266.0971 777640.9 1
//