ACCESSION: MSBNK-Eawag-EQ358005
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-02e757b669a99db25608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0083 C2HN2O+ 1 69.0083 -0.42
  104.0367 C6H4N2+ 1 104.0369 -2.11
  105.0448 C6H5N2+ 1 105.0447 0.53
  119.0479 C6H5N3+ 1 119.0478 0.6
  119.0604 C7H7N2+ 1 119.0604 0.13
  120.9981 C6H3NS+ 1 120.9981 0.4
  122.0059 C6H4NS+ 1 122.0059 -0.22
  123.0137 C6H5NS+ 1 123.0137 0.15
  130.0401 C7H4N3+ 1 130.04 0.97
  131.0479 C7H5N3+ 1 131.0478 0.77
  132.0556 C7H6N3+ 1 132.0556 -0.03
  133.0634 C7H7N3+ 1 133.0634 -0.44
  136.0091 C6H4N2S+ 1 136.009 0.88
  137.0171 C6H5N2S+ 1 137.0168 1.93
  146.0714 C8H8N3+ 1 146.0713 1.21
  147.0428 C7H5N3O+ 1 147.0427 0.45
  147.0791 C8H9N3+ 1 147.0791 0.28
  149.017 C7H5N2S+ 1 149.0168 1.37
  150.0249 C7H6N2S+ 1 150.0246 2.2
  158.035 C8H4N3O+ 1 158.0349 0.83
  159.0428 C8H5N3O+ 1 159.0427 0.55
  160.0506 C8H6N3O+ 1 160.0505 0.57
  162.012 C7H4N3S+ 1 162.012 -0.21
  163.0199 C7H5N3S+ 1 163.0199 0.37
  164.0041 C7H4N2OS+ 1 164.0039 1.37
  164.0278 C7H6N3S+ 1 164.0277 0.4
  165.0357 C7H7N3S+ 1 165.0355 0.97
  166.0193 C7H6N2OS+ 1 166.0195 -1.24
  177.0359 C8H7N3S+ 1 177.0355 2.32
  178.0433 C8H8N3S+ 1 178.0433 -0.36
  179.0513 C8H9N3S+ 1 179.0512 0.56
  186.0661 C10H8N3O+ 1 186.0662 -0.37
  190.007 C8H4N3OS+ 1 190.007 0.43
  191.0148 C8H5N3OS+ 1 191.0148 0.19
  192.0226 C8H6N3OS+ 1 192.0226 0
  204.0228 C9H6N3OS+ 1 204.0226 1.13
  205.0306 C9H7N3OS+ 1 205.0304 0.81
  223.0412 C9H9N3O2S+ 1 223.041 1.13
  234.0697 C11H12N3OS+ 1 234.0696 0.73
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.0083 530948.3 1
  104.0367 983620.9 2
  105.0448 571037.7 1
  119.0479 3178525.5 6
  119.0604 638230.1 1
  120.9981 1215107 2
  122.0059 1794465.2 3
  123.0137 564764.7 1
  130.0401 737251.7 1
  131.0479 4948990.5 10
  132.0556 644606.8 1
  133.0634 703437.6 1
  136.0091 5970245 12
  137.0171 687273.9 1
  146.0714 867867.7 1
  147.0428 4025806.8 8
  147.0791 546911.8 1
  149.017 590795.2 1
  150.0249 1166521.1 2
  158.035 1525564.9 3
  159.0428 202139520 425
  160.0506 5804435 12
  162.012 609588.6 1
  163.0199 31134832 65
  164.0041 711446.1 1
  164.0278 13939176 29
  165.0357 1968120.5 4
  166.0193 740249.1 1
  177.0359 781191.5 1
  178.0433 722911.9 1
  179.0513 2198783 4
  186.0661 737928.5 1
  190.007 4581938.5 9
  191.0148 474050912 999
  192.0226 176478096 371
  204.0228 2546228.8 5
  205.0306 2473375 5
  223.0412 483581.8 1
  234.0697 67698176 142
//