ACCESSION: MSBNK-BAFG-CSL2311093418
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0uxu-9000000000-a7db13c3267bfcc0d83d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  40.0266 0.9 115
  42.042 1.9 243
  44.0211 3 384
  51.0291 4.1 525
  52.0356 5.6 717
  53.0102 1.1 140
  53.0461 0.9 115
  54.0405 1.1 140
  55.0595 1.3 166
  56.0536 3.6 461
  56.9822 0.6 76
  58.0694 1.1 140
  58.0803 0.5 64
  60.0042 0.7 89
  62.0425 0.4 51
  63.0138 0.9 115
  64.0326 1.3 166
  65.0302 1.4 179
  65.0414 0.6 76
  66.0147 1.4 179
  66.0365 0.4 51
  67.0225 0.6 76
  67.0453 1 128
  67.0576 0.9 115
  68.0161 7.8 999
  68.0388 0.4 51
  68.0515 1 128
  68.9813 1.9 243
  68.9949 0.5 64
  70.068 3.5 448
  70.9981 0.7 89
  75.0125 0.4 51
  76.0213 1.3 166
  77.004 0.5 64
  78.0357 4.7 601
  79.0423 0.9 115
  80.052 1.1 140
  81.9875 0.6 76
  82.0673 1.7 217
  84.0829 2.7 345
  84.9763 0.7 89
  88.0197 2.6 333
  89.0268 3.6 461
  94.0295 3.6 461
  107.0363 0.4 51
  108.0214 0.4 51
//