ACCESSION: MSBNK-BAFG-CSL2311093410
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: O-Desmethyl amisulpride
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₆H₂₅N₃O₄S
CH$EXACT_MASS: 355.1566
CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC
CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21)
CH$LINK: CAS 148516-54-5
CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 356.1639
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-1010-9000000000-fbb18f95e5f2da0ee5f2
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  40.0265 0.4 27
  42.0417 2.5 174
  44.021 3.2 223
  51.0285 4.1 286
  52.0364 14.3 999
  53.0082 1.3 90
  53.0285 0.4 27
  53.0438 0.8 55
  54.0423 1.6 111
  55.059 1.9 132
  56.055 8.9 621
  56.9844 1.2 83
  56.9948 0.4 27
  57.992 0.7 48
  58.0693 2.6 181
  58.9997 0.8 55
  59.0071 0.5 34
  65.0303 2.2 153
  65.0428 1 69
  66.0136 1.5 104
  66.0357 0.6 41
  67.0215 1.1 76
  67.0457 1.4 97
  67.0559 1.4 97
  68.0166 11.9 831
  68.0544 0.9 62
  68.9838 3 209
  69.0611 0.5 34
  69.99 0.6 41
  70.0684 4.1 286
  70.9981 1.3 90
  76.0198 1.7 118
  77.027 0.5 34
  78.0366 5.5 384
  79.0208 0.9 62
  79.0445 2.3 160
  80.0519 2.5 174
  80.9828 0.5 34
  81.9891 0.5 34
  82.0682 2.8 195
  84.0828 10.3 719
  84.9757 2.9 202
  88.0196 2.6 181
  89.0276 9.5 663
  91.0209 0.5 34
  93.0221 0.6 41
  94.0297 8.9 621
  94.0492 0.4 27
  98.097 1.7 118
  98.9883 0.4 27
  99.9848 2 139
  107.0361 4.1 286
  107.9899 1.2 83
  108.0209 1.4 97
  110.0968 0.5 34
  112.1125 2 139
//