ACCESSION: MSBNK-Eawag-EQ302753
RECORD_TITLE: Sulpiride; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0a4i-3900000000-b83b6287d83301602f00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.78
63.9624 O2S- 1 63.9624 -0.76
77.9655 NO2S- 1 77.9655 -0.16
78.973 HNO2S- 1 78.9733 -4.4
79.9811 H2NO2S- 1 79.9812 -0.29
92.0506 C6H6N- 1 92.0506 -0.14
93.0345 C6H5O- 1 93.0346 -0.73
93.9604 NO3S- 1 93.9604 -0.5
107.0503 C7H7O- 1 107.0502 1.04
120.0456 C7H6NO- 1 120.0455 0.69
122.0612 C7H8NO- 1 122.0611 0.27
139.9937 C6H4O2S- 1 139.9937 -0.28
156.0125 C6H6NO2S- 1 156.0125 -0.08
158.028 C6H8NO2S- 1 158.0281 -1.1
163.0512 C8H7N2O2- 1 163.0513 -0.8
172.0077 C6H6NO3S- 1 172.0074 1.87
184.0073 C7H6NO3S- 2 184.0074 -0.42
186.0229 C7H8NO3S- 2 186.023 -0.58
200.0023 C7H6NO4S- 2 200.0023 -0.21
261.1482 C14H19N3O2- 1 261.1483 -0.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
61.9706 118069.8 46
63.9624 59170.5 23
77.9655 22786.6 8
78.973 22853.2 9
79.9811 811868.2 319
92.0506 60053.6 23
93.0345 5977.9 2
93.9604 6174.9 2
107.0503 5653.5 2
120.0456 10370.4 4
122.0612 26838.7 10
139.9937 6753.2 2
156.0125 2536611.6 999
158.028 4603.3 1
163.0512 3479.7 1
172.0077 6035.5 2
184.0073 9841.6 3
186.0229 24500.7 9
200.0023 3080.5 1
261.1482 112159.3 44
//
