ACCESSION: MSBNK-Eawag-EQ364759
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03xr-9400000000-36b83cc4358c036b82ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
64.0193 C4H2N- 1 64.0193 -0.2
65.0145 C3HN2- 1 65.0145 -0.64
65.9985 C3NO- 1 65.9985 0.19
74.0037 C5N- 1 74.0036 1.59
77.0143 C4HN2- 1 77.0145 -2.23
86.0035 C6N- 1 86.0036 -1.43
87.0113 C6HN- 1 87.0114 -1.24
88.0066 C5N2- 1 88.0067 -1.55
88.0192 C6H2N- 1 88.0193 -0.48
89.0144 C5HN2- 1 89.0145 -1.03
101.0144 C6HN2- 1 101.0145 -1.2
102.0222 C6H2N2- 1 102.0223 -1.14
113.0144 C7HN2- 1 113.0145 -0.81
115.0302 C7H3N2- 1 115.0302 -0.1
129.0333 C7H3N3- 1 129.0332 0.27
156.0203 C8H2N3O- 2 156.0203 -0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.0035 59236 169
64.0193 349805.2 999
65.0145 32398.1 92
65.9985 7106.6 20
74.0037 45077.8 128
77.0143 4072.8 11
86.0035 15370.3 43
87.0113 12764.7 36
88.0066 15678.4 44
88.0192 107707.7 307
89.0144 16857.1 48
101.0144 5770.4 16
102.0222 3643 10
113.0144 14300.7 40
115.0302 211399.8 603
129.0333 33837.9 96
156.0203 60883.8 173
//
