ACCESSION: MSBNK-Eawag-EQ302752
RECORD_TITLE: Sulpiride; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-2901000000-15575a206ad43d931d6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.94
63.9623 O2S- 1 63.9624 -1.7
77.9655 NO2S- 1 77.9655 -0.55
79.9811 H2NO2S- 1 79.9812 -0.29
92.0506 C6H6N- 1 92.0506 -0.03
93.0345 C6H5O- 1 93.0346 -0.41
93.9604 NO3S- 1 93.9604 -0.19
107.0503 C7H7O- 1 107.0502 0.2
120.0454 C7H6NO- 1 120.0455 -1.06
122.0612 C7H8NO- 1 122.0611 0.27
156.0125 C6H6NO2S- 1 156.0125 -0.02
158.028 C6H8NO2S- 1 158.0281 -0.84
172.0074 C6H6NO3S- 2 172.0074 0.19
184.0074 C7H6NO3S- 2 184.0074 0.01
186.023 C7H8NO3S- 2 186.023 -0.31
200.0023 C7H6NO4S- 2 200.0023 -0.06
261.1483 C14H19N3O2- 1 261.1483 0.02
340.1334 C15H22N3O4S- 1 340.1337 -0.62
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
61.9706 47073.7 19
63.9623 17601.7 7
77.9655 24828.9 10
79.9811 678191 274
92.0506 13117.7 5
93.0345 3268.9 1
93.9604 3214.6 1
107.0503 3977.5 1
120.0454 3069.5 1
122.0612 34333 13
156.0125 2468084.8 999
158.028 14276.3 5
172.0074 6033.1 2
184.0074 17073.9 6
186.023 276653.7 111
200.0023 3660.6 1
261.1483 64063.3 25
340.1334 374718.1 151
//
