ACCESSION: MSBNK-Eawag-EQ302754
RECORD_TITLE: Sulpiride; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3027
CH$NAME: Sulpiride
CH$NAME: Sulpirid
CH$NAME: N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23N3O4S
CH$EXACT_MASS: 341.14093
CH$SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
CH$LINK: CAS
15676-16-1
CH$LINK: KEGG
D01226
CH$LINK: PUBCHEM
CID:5355
CH$LINK: INCHIKEY
BGRJTUBHPOOWDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5162
CH$LINK: COMPTOX
DTXSID1042574
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.1337
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1337
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0a6r-8900000000-5a447dc363e7b3d43351
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.78
63.9624 O2S- 1 63.9624 -0.61
77.9655 NO2S- 1 77.9655 -0.16
78.9732 HNO2S- 1 78.9733 -2
79.9811 H2NO2S- 1 79.9812 -0.29
92.0506 C6H6N- 1 92.0506 -0.14
93.0346 C6H5O- 1 93.0346 -0.09
93.9605 NO3S- 1 93.9604 0.24
107.0377 C6H5NO- 1 107.0377 -0.02
107.0502 C7H7O- 1 107.0502 0.01
120.0455 C7H6NO- 1 120.0455 0.27
122.0612 C7H8NO- 1 122.0611 0.59
139.9937 C6H4O2S- 1 139.9937 -0.14
156.0125 C6H6NO2S- 1 156.0125 0.04
163.0514 C8H7N2O2- 1 163.0513 0.91
172.0077 C6H6NO3S- 1 172.0074 1.58
184.0072 C7H6NO3S- 2 184.0074 -0.75
186.0232 C7H8NO3S- 2 186.023 0.66
261.1482 C14H19N3O2- 1 261.1483 -0.14
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
61.9706 184025.1 104
63.9624 115745.2 65
77.9655 28245.4 16
78.9732 21789.9 12
79.9811 1198085.6 679
92.0506 107116.8 60
93.0346 7825.9 4
93.9605 11061 6
107.0377 3669.8 2
107.0502 6035.3 3
120.0455 23391.8 13
122.0612 19685.6 11
139.9937 11527.9 6
156.0125 1762447.4 999
163.0514 7922.1 4
172.0077 4009.8 2
184.0072 6595.7 3
186.0232 4318.9 2
261.1482 77104.4 43
//
