ACCESSION: MSBNK-Eawag-EQ302751
RECORD_TITLE: Sulpiride; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0006-0109000000-838e3fc396f400ef6f4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.94
  63.9624 O2S- 1 63.9624 -0.92
  77.9654 NO2S- 1 77.9655 -1.32
  78.973 HNO2S- 1 78.9733 -4.15
  79.9811 H2NO2S- 1 79.9812 -0.29
  122.0611 C7H8NO- 1 122.0611 -0.14
  156.0124 C6H6NO2S- 1 156.0125 -0.34
  184.0073 C7H6NO3S- 2 184.0074 -0.48
  186.023 C7H8NO3S- 2 186.023 -0.1
  261.1485 C14H19N3O2- 1 261.1483 0.86
  340.1334 C15H22N3O4S- 1 340.1337 -0.65
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9706 9668.6 3
  63.9624 2809.8 1
  77.9654 3710.6 1
  78.973 3536.7 1
  79.9811 172035 61
  122.0611 4973.1 1
  156.0124 374086.2 133
  184.0073 4027.1 1
  186.023 219807.8 78
  261.1485 5877.9 2
  340.1334 2803784.4 999
//