ACCESSION: MSBNK-Eawag-EQ364755
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 3647

CH$NAME: Albendazole sulfone
CH$NAME: methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₄S
CH$EXACT_MASS: 297.07833
CH$SMILES: CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 75184-71-3
CH$LINK: CHEBI 80620
CH$LINK: KEGG C16626
CH$LINK: PUBCHEM CID:53174
CH$LINK: INCHIKEY CLSJYOLYMZNKJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48031
CH$LINK: COMPTOX DTXSID00226167

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 NEGATIVE
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 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0444
MS$FOCUSED_ION: PRECURSOR_M/Z 296.0711
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$SPLASH: splash10-0a4i-0900000000-14e3ece0959c3970ed68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0066 C3N2- 1 64.0067 -0.73
  65.0145 C3HN2- 1 65.0145 -0.33
  65.9985 C3NO- 1 65.9985 -0.26
  68.0015 C2N2O- 1 68.0016 -1.05
  78.0224 C4H2N2- 1 78.0223 0.3
  89.0145 C5HN2- 1 89.0145 0.21
  89.9985 C5NO- 1 89.9985 -0.41
  90.0223 C5H2N2- 1 90.0223 -0.52
  91.0063 C5HNO- 1 91.0064 -0.79
  92.0254 C4H2N3- 1 92.0254 -0.44
  93.0093 C4HN2O- 1 93.0094 -1.14
  95.025 C4H3N2O- 1 95.0251 -0.59
  102.0222 C6H2N2- 1 102.0223 -1.54
  105.0332 C5H3N3- 1 105.0332 -0.34
  106.0172 C5H2N2O- 1 106.0173 -0.48
  115.0302 C7H3N2- 1 115.0302 0.25
  118.0172 C6H2N2O- 1 118.0173 -0.52
  119.0249 C6H3N2O- 1 119.0251 -1.4
  120.0091 C6H2NO2- 1 120.0091 -0.35
  120.0203 C5H2N3O- 1 120.0203 -0.21
  122.0123 C5H2N2O2- 1 122.0122 1.1
  129.0332 C7H3N3- 1 129.0332 -0.04
  132.0203 C6H2N3O- 1 132.0203 -0.34
  133.0282 C6H3N3O- 1 133.0282 0
  134.0122 C6H2N2O2- 1 134.0122 0.18
  134.0359 C6H4N3O- 1 134.036 -0.94
  136.0152 C5H2N3O2- 1 136.0152 -0.66
  144.0204 C7H2N3O- 2 144.0203 0.1
  145.0281 C7H3N3O- 2 145.0282 -0.14
  146.036 C7H4N3O- 2 146.036 0.31
  147.02 C7H3N2O2- 1 147.02 0.2
  149.023 C6H3N3O2- 1 149.0231 -0.64
  156.0204 C8H2N3O- 2 156.0203 0.61
  157.0281 C8H3N3O- 2 157.0282 -0.45
  158.0359 C8H4N3O- 2 158.036 -0.41
  160.0152 C7H2N3O2- 1 160.0152 -0.37
  161.0231 C7H3N3O2- 1 161.0231 -0.03
  173.0229 C8H3N3O2- 1 173.0231 -0.84
  174.0306 C8H4N3O2- 1 174.0309 -1.61
  188.0099 C8H2N3O3- 1 188.0102 -1.35
  189.0543 C9H7N3O2- 1 189.0544 -0.13
  220.9901 C8H3N3O3S- 1 220.9901 0.27
  221.9974 C8H4N3O3S- 1 221.9979 -2.41
  264.0448 C11H10N3O3S- 1 264.0448 -0.25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  64.0066 27822.2 3
  65.0145 239994.9 26
  65.9985 237059 26
  68.0015 52818.4 5
  78.0224 29945.9 3
  89.0145 72335.9 8
  89.9985 10709.8 1
  90.0223 178205.9 19
  91.0063 34474.9 3
  92.0254 217284.5 24
  93.0093 62197.2 6
  95.025 516216 57
  102.0222 59213.9 6
  105.0332 70416.8 7
  106.0172 1636401.5 182
  115.0302 182412.4 20
  118.0172 38072.3 4
  119.0249 9480.9 1
  120.0091 120238.2 13
  120.0203 16998.5 1
  122.0123 9260 1
  129.0332 645731.3 71
  132.0203 136871.9 15
  133.0282 4468013 497
  134.0122 56381.3 6
  134.0359 10627.2 1
  136.0152 129224.1 14
  144.0204 9840.7 1
  145.0281 203586.1 22
  146.036 17144.1 1
  147.02 36018.1 4
  149.023 799217.8 88
  156.0204 15319.7 1
  157.0281 8976320 999
  158.0359 997068.6 110
  160.0152 2074304.8 230
  161.0231 60113.7 6
  173.0229 1040292.4 115
  174.0306 32429 3
  188.0099 57270.2 6
  189.0543 49526.8 5
  220.9901 42134.2 4
  221.9974 20794.1 2
  264.0448 70701 7
//