ACCESSION: MSBNK-Eawag-EQ364756
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-3d7314457228b1500e09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 -0.57
  65.0145 C3HN2- 1 65.0145 -0.18
  65.9985 C3NO- 1 65.9985 -0.26
  68.0016 C2N2O- 1 68.0016 0.13
  78.0224 C4H2N2- 1 78.0223 0.94
  79.0063 C4HNO- 1 79.0064 -1.29
  87.0114 C6HN- 1 87.0114 -0.43
  89.0145 C5HN2- 1 89.0145 -0.13
  89.9985 C5NO- 1 89.9985 -0.19
  90.0223 C5H2N2- 1 90.0223 -0.52
  91.0063 C5HNO- 1 91.0064 -0.13
  92.0254 C4H2N3- 1 92.0254 -0.33
  93.0093 C4HN2O- 1 93.0094 -0.93
  93.0218 C5H3NO- 1 93.022 -2.07
  95.025 C4H3N2O- 1 95.0251 -0.59
  102.0223 C6H2N2- 1 102.0223 -0.65
  103.0175 C5HN3- 1 103.0176 -0.73
  105.0332 C5H3N3- 1 105.0332 -0.34
  106.0172 C5H2N2O- 1 106.0173 -0.48
  108.0204 C4H2N3O- 1 108.0203 0.23
  114.0224 C7H2N2- 1 114.0223 0.29
  115.0302 C7H3N2- 1 115.0302 -0.1
  116.0254 C6H2N3- 1 116.0254 -0.52
  118.0174 C6H2N2O- 2 118.0173 0.92
  119.0252 C6H3N2O- 1 119.0251 0.7
  120.0091 C6H2NO2- 1 120.0091 -0.18
  129.0333 C7H3N3- 1 129.0332 0.19
  130.0172 C7H2N2O- 1 130.0173 -0.09
  132.0203 C6H2N3O- 1 132.0203 -0.42
  133.0282 C6H3N3O- 1 133.0282 0
  134.0123 C6H2N2O2- 1 134.0122 0.85
  136.0151 C5H2N3O2- 1 136.0152 -0.88
  144.0203 C7H2N3O- 1 144.0203 -0.38
  145.0281 C7H3N3O- 2 145.0282 -0.14
  146.036 C7H4N3O- 2 146.036 -0.04
  147.02 C7H3N2O2- 1 147.02 0.2
  148.0152 C6H2N3O2- 1 148.0152 -0.07
  149.023 C6H3N3O2- 1 149.0231 -0.57
  156.0205 C8H2N3O- 2 156.0203 0.99
  157.0281 C8H3N3O- 2 157.0282 -0.26
  158.0359 C8H4N3O- 2 158.036 -0.48
  160.0152 C7H2N3O2- 1 160.0152 -0.37
  161.0231 C7H3N3O2- 1 161.0231 -0.03
  164.0105 C6H2N3O3- 1 164.0102 1.92
  173.023 C8H3N3O2- 1 173.0231 -0.66
  174.0306 C8H4N3O2- 1 174.0309 -1.95
  188.0102 C8H2N3O3- 1 188.0102 0.35
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  64.0067 26446.2 4
  65.0145 181591.4 28
  65.9985 139546 21
  68.0016 52764.7 8
  78.0224 9327.3 1
  79.0063 7822.6 1
  87.0114 20585.2 3
  89.0145 57459.2 8
  89.9985 10338.9 1
  90.0223 170215 26
  91.0063 31726.7 4
  92.0254 165326.2 25
  93.0093 45724.7 7
  93.0218 8392.4 1
  95.025 343048.9 53
  102.0223 106367 16
  103.0175 22205.6 3
  105.0332 50445 7
  106.0172 1115349.9 174
  108.0204 6770.6 1
  114.0224 29464 4
  115.0302 732428.8 114
  116.0254 7159 1
  118.0174 28941.5 4
  119.0252 10157 1
  120.0091 71677 11
  129.0333 2168549 339
  130.0172 7181.8 1
  132.0203 124245.6 19
  133.0282 3263180.2 510
  134.0123 42775.5 6
  136.0151 143177.5 22
  144.0203 16061.1 2
  145.0281 189812.7 29
  146.036 7218 1
  147.02 28098.7 4
  148.0152 18324.9 2
  149.023 600102.6 93
  156.0205 56557.7 8
  157.0281 6388634 999
  158.0359 589928.4 92
  160.0152 1325506 207
  161.0231 29132.8 4
  164.0105 6716.2 1
  173.023 732120.1 114
  174.0306 8433.5 1
  188.0102 44042.5 6
//