ACCESSION: MSBNK-Eawag-EQ302702
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 342.1483
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1482
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$SPLASH: splash10-0006-0209000000-d61c87359158078fa846
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  84.0808 C5H10N+ 1 84.0808 -0.19
  98.0964 C6H12N+ 1 98.0964 -0.57
  112.112 C7H14N+ 1 112.1121 -0.23
  214.0166 C14H2N2O+ 2 214.0162 2.08
  285.091 C12H17N2O4S+ 1 285.0904 2.19
  297.0897 C13H17N2O4S+ 1 297.0904 -2.07
  340.1334 C15H22N3O4S+ 1 340.1326 2.34
  342.1483 C15H24N3O4S+ 1 342.1482 0.22
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0651 1976478.8 17
  84.0808 568086.3 4
  98.0964 1661443 14
  112.112 32343819.2 282
  214.0166 4294190.3 37
  285.091 346737.5 3
  297.0897 232780 2
  340.1334 139460.5 1
  342.1483 114367012.9 999
//