ACCESSION: MSBNK-Eawag-EQ364752
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-03di-0090000000-5a1d69ed89637bb24f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0171 C5H2N2O- 1 106.0173 -1.43
  133.0282 C6H3N3O- 1 133.0282 0.07
  157.0275 C8H3N3O- 1 157.0282 -4.4
  158.0359 C8H4N3O- 1 158.036 -0.67
  160.0152 C7H2N3O2- 1 160.0152 -0.25
  161.0229 C7H3N3O2- 1 161.0231 -0.96
  173.0229 C8H3N3O2- 1 173.0231 -1.3
  189.054 C9H7N3O2- 1 189.0544 -1.93
  220.99 C8H3N3O3S- 1 220.9901 -0.09
  221.9977 C8H4N3O3S- 1 221.9979 -0.97
  253.0157 C9H7N3O4S- 1 253.0163 -2.19
  264.0447 C11H10N3O3S- 1 264.0448 -0.48
  296.071 C12H14N3O4S- 1 296.0711 -0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  106.0171 39938.6 1
  133.0282 169688.2 6
  157.0275 649041.9 25
  158.0359 45007.4 1
  160.0152 66963.7 2
  161.0229 45635.1 1
  173.0229 47501.4 1
  189.054 68272.4 2
  220.99 979743.8 38
  221.9977 132852.8 5
  253.0157 50438.5 1
  264.0447 25504266 999
  296.071 5022451.5 196
//