ACCESSION: MSBNK-Eawag-EQ302756
RECORD_TITLE: Sulpiride; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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: splash10-004i-9000000000-32eb95f9c75cc8d8ee85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.46
63.9624 O2S- 1 63.9624 -0.61
77.9655 NO2S- 1 77.9655 0.22
78.9734 HNO2S- 1 78.9733 0.28
79.9812 H2NO2S- 1 79.9812 -0.16
80.9651 HO3S- 1 80.9652 -0.85
91.0189 C6H3O- 1 91.0189 -0.64
92.0506 C6H6N- 1 92.0506 -0.03
93.0346 C6H5O- 1 93.0346 0.23
93.9604 NO3S- 1 93.9604 0.13
95.0139 C5H3O2- 1 95.0139 -0.03
106.0299 C6H4NO- 1 106.0298 0.4
107.0378 C6H5NO- 1 107.0377 0.82
107.0504 C7H7O- 1 107.0502 1.51
108.0455 C6H6NO- 1 108.0455 -0.16
120.0455 C7H6NO- 1 120.0455 0.11
139.9938 C6H4O2S- 1 139.9937 0.01
147.0326 C8H5NO2- 2 147.0326 0.29
148.0404 C8H6NO2- 2 148.0404 0.26
156.0125 C6H6NO2S- 1 156.0125 0.3
163.0514 C8H7N2O2- 1 163.0513 0.79
261.1487 C14H19N3O2- 1 261.1483 1.66
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
61.9706 578053 335
63.9624 278820.8 161
77.9655 38381.7 22
78.9734 42307.4 24
79.9812 1723236.6 999
80.9651 4388.5 2
91.0189 3481.6 2
92.0506 210873.6 122
93.0346 23715.1 13
93.9604 25255.1 14
95.0139 3002 1
106.0299 4679 2
107.0378 3375.9 1
107.0504 1798.5 1
108.0455 3153 1
120.0455 48963.9 28
139.9938 8712.7 5
147.0326 1777.6 1
148.0404 3174 1
156.0125 200697.3 116
163.0514 4584.8 2
261.1487 3080 1
//
