ACCESSION: MSBNK-UFZ-WANA2245237762PH
RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0006-0910000000-c142f3101ffb2e56e68c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0478 C6H5N3+ 1 119.0478 0.06
  122.0063 C6H4NS+ 1 122.0059 3.44
  131.0479 C7H5N3+ 1 131.0478 0.57
  133.0638 C7H7N3+ 1 133.0634 2.52
  136.0089 C6H4N2S+ 1 136.009 -0.36
  146.0714 C8H8N3+ 1 146.0713 0.78
  147.0429 C7H5N3O+ 1 147.0427 1.35
  150.0244 C7H6N2S+ 1 150.0246 -1.21
  158.035 C8H4N3O+ 1 158.0349 0.98
  159.0429 C8H5N3O+ 1 159.0427 1.06
  160.0506 C8H6N3O+ 1 160.0505 0.58
  163.02 C7H5N3S+ 1 163.0199 0.71
  164.0278 C7H6N3S+ 1 164.0277 0.71
  165.0359 C7H7N3S+ 1 165.0355 2.01
  177.0354 C8H7N3S+ 1 177.0355 -0.52
  179.0513 C8H9N3S+ 1 179.0512 0.68
  190.0075 C8H4N3OS+ 2 190.007 2.98
  191.015 C8H5N3OS+ 1 191.0148 1.13
  192.0226 C8H6N3OS+ 1 192.0226 0.18
  204.0231 C9H6N3OS+ 2 204.0226 2.19
  205.0305 C9H7N3OS+ 1 205.0304 0.47
  223.0411 C9H9N3O2S+ 1 223.041 0.32
  234.0697 C11H12N3OS+ 1 234.0696 0.66
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  119.0478 16280 2
  122.0063 9609 1
  131.0479 27206.1 4
  133.0638 11250.9 1
  136.0089 37555 5
  146.0714 9639.6 1
  147.0429 32615.8 5
  150.0244 17963.3 2
  158.035 21630.9 3
  159.0429 2319857.5 368
  160.0506 68621 10
  163.02 281331.8 44
  164.0278 205298.5 32
  165.0359 41752 6
  177.0354 8554.3 1
  179.0513 54773.2 8
  190.0075 42457.7 6
  191.015 6283224.5 999
  192.0226 2582507.2 410
  204.0231 35350.5 5
  205.0305 42497.4 6
  223.0411 17882 2
  234.0697 1514518.4 240
//