ACCESSION: MSBNK-UFZ-WANA224525AF82PH
RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-3d8b5e23852e93402af8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0479 C6H5N3+ 1 119.0478 0.64
  122.0058 C6H4NS+ 1 122.0059 -0.93
  131.0479 C7H5N3+ 1 131.0478 0.45
  133.0637 C7H7N3+ 1 133.0634 1.6
  136.009 C6H4N2S+ 1 136.009 0.53
  146.0712 C8H8N3+ 1 146.0713 -0.48
  147.0428 C7H5N3O+ 1 147.0427 0.73
  150.025 C7H6N2S+ 1 150.0246 2.76
  158.0354 C8H4N3O+ 1 158.0349 3.2
  159.0429 C8H5N3O+ 1 159.0427 0.87
  160.0505 C8H6N3O+ 1 160.0505 -0.37
  163.02 C7H5N3S+ 1 163.0199 0.62
  164.0278 C7H6N3S+ 1 164.0277 0.62
  165.0355 C7H7N3S+ 1 165.0355 0.06
  177.0361 C8H7N3S+ 2 177.0355 3.02
  179.0516 C8H9N3S+ 1 179.0512 2.47
  186.0665 C10H8N3O+ 1 186.0662 1.88
  190.0072 C8H4N3OS+ 1 190.007 1.13
  191.015 C8H5N3OS+ 1 191.0148 0.89
  192.0226 C8H6N3OS+ 1 192.0226 0.1
  204.0228 C9H6N3OS+ 1 204.0226 0.69
  205.0308 C9H7N3OS+ 2 205.0304 1.74
  234.0696 C11H12N3OS+ 1 234.0696 0.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  119.0479 65090.2 15
  122.0058 30083.8 7
  131.0479 75711.1 17
  133.0637 18133.7 4
  136.009 114276 27
  146.0712 11958.5 2
  147.0428 67455.8 16
  150.025 17653.8 4
  158.0354 18182.7 4
  159.0429 2179313.2 517
  160.0505 57407.7 13
  163.02 503118 119
  164.0278 203649.9 48
  165.0355 31404 7
  177.0361 7113 1
  179.0516 29117.1 6
  186.0665 6990.3 1
  190.0072 33643.9 7
  191.015 4208241 999
  192.0226 1059455.5 251
  204.0228 34743.2 8
  205.0308 10840.3 2
  234.0696 256256.5 60
//