ACCESSION: MSBNK-Eawag-EQ364757
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-05r0-0900000000-547cf67f0eabc7f7c663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.45
  64.0066 C3N2- 1 64.0067 -0.73
  64.0192 C4H2N- 1 64.0193 -0.51
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9986 C3NO- 1 65.9985 0.35
  68.0017 C2N2O- 1 68.0016 1.01
  74.0038 C5N- 1 74.0036 1.99
  87.0114 C6HN- 1 87.0114 -0.89
  88.0067 C5N2- 1 88.0067 -0.07
  88.0193 C6H2N- 1 88.0193 -0.14
  89.0146 C5HN2- 1 89.0145 0.77
  90.0223 C5H2N2- 1 90.0223 -0.74
  91.0064 C5HNO- 1 91.0064 -0.02
  92.0255 C4H2N3- 1 92.0254 0.54
  93.0094 C4HN2O- 1 93.0094 -0.82
  95.025 C4H3N2O- 1 95.0251 -1.12
  101.0145 C6HN2- 1 101.0145 -0.11
  102.0223 C6H2N2- 1 102.0223 -0.46
  103.0175 C5HN3- 1 103.0176 -0.83
  105.0331 C5H3N3- 1 105.0332 -1.77
  106.0172 C5H2N2O- 1 106.0173 -0.48
  113.0147 C7HN2- 2 113.0145 1.14
  114.0222 C7H2N2- 1 114.0223 -1.11
  115.0302 C7H3N2- 1 115.0302 0.07
  116.0258 C6H2N3- 2 116.0254 3.44
  118.0172 C6H2N2O- 1 118.0173 -0.18
  119.0253 C6H3N2O- 2 119.0251 1.46
  120.009 C6H2NO2- 1 120.0091 -1.02
  129.0333 C7H3N3- 1 129.0332 0.19
  130.0171 C7H2N2O- 1 130.0173 -1.24
  132.0202 C6H2N3O- 1 132.0203 -1.1
  133.0281 C6H3N3O- 1 133.0282 -0.3
  136.015 C5H2N3O2- 1 136.0152 -1.54
  144.0202 C7H2N3O- 1 144.0203 -0.94
  145.0282 C7H3N3O- 2 145.0282 0.14
  149.023 C6H3N3O2- 1 149.0231 -0.44
  156.0204 C8H2N3O- 2 156.0203 0.29
  157.0281 C8H3N3O- 2 157.0282 -0.32
  158.0359 C8H4N3O- 2 158.036 -0.48
  160.0152 C7H2N3O2- 1 160.0152 -0.25
  173.0229 C8H3N3O2- 1 173.0231 -0.84
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0035 16626.7 7
  64.0066 5959.7 2
  64.0192 117468.7 53
  65.0145 61107.1 27
  65.9986 35556.4 16
  68.0017 4953.8 2
  74.0038 8156.4 3
  87.0114 47288.2 21
  88.0067 15360.9 6
  88.0193 105546.1 47
  89.0146 17194.9 7
  90.0223 36699 16
  91.0064 4143.8 1
  92.0255 21257.3 9
  93.0094 4409.3 1
  95.025 57567 26
  101.0145 5178.9 2
  102.0223 154751.3 70
  103.0175 47005.1 21
  105.0331 5576.6 2
  106.0172 167179.7 75
  113.0147 29627.9 13
  114.0222 17549.7 7
  115.0302 1878499.6 849
  116.0258 3859.5 1
  118.0172 6547.2 2
  119.0253 4951.7 2
  120.009 6893 3
  129.0333 2208160.5 999
  130.0171 7162.4 3
  132.0202 22424.8 10
  133.0281 525431.4 237
  136.015 29874.4 13
  144.0202 15664.8 7
  145.0282 35408.1 16
  149.023 104507.4 47
  156.0204 283305.4 128
  157.0281 978878.6 442
  158.0359 99228.9 44
  160.0152 237037.6 107
  173.0229 120753.4 54
//