ACCESSION: MSBNK-UFZ-WANA2245213166PH
RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 265.08849772
CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1
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 54029-12-8
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.215 min

MS$FOCUSED_ION: BASE_PEAK 266.0966
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 47753372
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 3.11.2

PK$SPLASH: splash10-000x-0940000000-2a92158d8a618ba60759
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0428 C8H5N3O+ 1 159.0427 0.3
  160.0504 C8H6N3O+ 1 160.0505 -0.66
  163.02 C7H5N3S+ 1 163.0199 0.8
  164.0278 C7H6N3S+ 1 164.0277 0.34
  165.0359 C7H7N3S+ 1 165.0355 2.01
  179.0514 C8H9N3S+ 1 179.0512 1.45
  186.0663 C10H8N3O+ 1 186.0662 0.82
  190.0072 C8H4N3OS+ 1 190.007 1.21
  191.0149 C8H5N3OS+ 1 191.0148 0.57
  192.0226 C8H6N3OS+ 1 192.0226 -0.14
  204.0223 C9H6N3OS+ 1 204.0226 -1.48
  205.0308 C9H7N3OS+ 2 205.0304 1.89
  223.0408 C9H9N3O2S+ 1 223.041 -1.12
  234.0696 C11H12N3OS+ 1 234.0696 0.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  159.0428 2157464.2 252
  160.0504 87387.2 10
  163.02 83976.4 9
  164.0278 177602.8 20
  165.0359 47104.8 5
  179.0514 104569.1 12
  186.0663 28181.3 3
  190.0072 76474.4 8
  191.0149 8552541 999
  192.0226 5184810.5 605
  204.0223 23967.6 2
  205.0308 80244.7 9
  223.0408 62773.4 7
  234.0696 7279154 850
//