ACCESSION: MSBNK-Eawag-EQ364754
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-8a289e6c98ff7e198fa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.21
  65.0145 C3HN2- 1 65.0145 -0.18
  65.9985 C3NO- 1 65.9985 0.19
  68.0016 C2N2O- 1 68.0016 -0.02
  68.0141 C3H2NO- 1 68.0142 -0.69
  78.0224 C4H2N2- 1 78.0223 0.56
  89.0145 C5HN2- 1 89.0145 -0.24
  89.9985 C5NO- 1 89.9985 -0.64
  90.0223 C5H2N2- 1 90.0223 -0.52
  91.0064 C5HNO- 1 91.0064 0.31
  92.0254 C4H2N3- 1 92.0254 -0.12
  93.0094 C4HN2O- 1 93.0094 -0.17
  95.025 C4H3N2O- 1 95.0251 -0.38
  102.0224 C6H2N2- 1 102.0223 0.23
  105.0333 C5H3N3- 1 105.0332 0.61
  106.0172 C5H2N2O- 1 106.0173 -0.2
  110.0121 C4H2N2O2- 1 110.0122 -0.42
  118.0174 C6H2N2O- 1 118.0173 0.84
  119.0251 C6H3N2O- 1 119.0251 -0.05
  120.0091 C6H2NO2- 1 120.0091 -0.43
  120.0204 C5H2N3O- 1 120.0203 0.79
  122.0122 C5H2N2O2- 1 122.0122 0.12
  129.0334 C7H3N3- 2 129.0332 1.12
  132.0203 C6H2N3O- 1 132.0203 -0.19
  133.0282 C6H3N3O- 2 133.0282 0.22
  134.0122 C6H2N2O2- 1 134.0122 0.03
  134.036 C6H4N3O- 1 134.036 0.11
  136.0152 C5H2N3O2- 1 136.0152 -0.73
  145.0282 C7H3N3O- 2 145.0282 0.14
  147.0202 C7H3N2O2- 1 147.02 1.08
  148.0153 C6H2N3O2- 1 148.0152 0
  149.023 C6H3N3O2- 1 149.0231 -0.37
  157.0281 C8H3N3O- 2 157.0282 -0.26
  158.0359 C8H4N3O- 2 158.036 -0.29
  160.0152 C7H2N3O2- 1 160.0152 -0.06
  161.023 C7H3N3O2- 1 161.0231 -0.28
  162.031 C7H4N3O2- 1 162.0309 0.62
  165.0542 C7H7N3O2- 1 165.0544 -1.3
  173.023 C8H3N3O2- 1 173.0231 -0.61
  174.0304 C8H4N3O2- 1 174.0309 -2.99
  188.0103 C8H2N3O3- 1 188.0102 0.77
  189.0181 C8H3N3O3- 1 189.018 0.85
  189.0543 C9H7N3O2- 1 189.0544 -0.29
  192.0415 C8H6N3O3- 1 192.0415 -0.02
  204.9946 C8H3N3O2S- 1 204.9951 -2.71
  205.049 C9H7N3O3- 1 205.0493 -1.61
  220.99 C8H3N3O3S- 1 220.9901 -0.09
  221.9978 C8H4N3O3S- 1 221.9979 -0.21
  264.0447 C11H10N3O3S- 1 264.0448 -0.36
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  64.0067 19944.3 2
  65.0145 203916.6 22
  65.9985 225166 24
  68.0016 43767.5 4
  68.0141 18109.4 2
  78.0224 10348.9 1
  89.0145 53291.7 5
  89.9985 10217.5 1
  90.0223 117054.5 12
  91.0064 30682.4 3
  92.0254 247243.7 27
  93.0094 68827.7 7
  95.025 445658.4 49
  102.0224 49312.7 5
  105.0333 80165.3 8
  106.0172 1620935.8 179
  110.0121 11003.2 1
  118.0174 33371.2 3
  119.0251 17627.8 1
  120.0091 108715.2 12
  120.0204 9653.2 1
  122.0122 10943.4 1
  129.0334 49776.3 5
  132.0203 128515.1 14
  133.0282 4475334 494
  134.0122 58871.8 6
  134.036 26217.2 2
  136.0152 118371.7 13
  145.0282 179798.4 19
  147.0202 33231.6 3
  148.0153 20672.8 2
  149.023 772995.5 85
  157.0281 9038970 999
  158.0359 999613.1 110
  160.0152 2074459.2 229
  161.023 149126 16
  162.031 25255.9 2
  165.0542 22709.5 2
  173.023 1071849.4 118
  174.0304 31984.6 3
  188.0103 55017.4 6
  189.0181 40606.1 4
  189.0543 208056.2 22
  192.0415 32146.7 3
  204.9946 9882.3 1
  205.049 9131.9 1
  220.99 778974.8 86
  221.9978 170307.4 18
  264.0447 1400390.4 154
//