ACCESSION: MSBNK-BAFG-CSL2311093411
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-01q9-4900000000-0a3a51c7233c57763b00
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0429 2.6 14
  55.0594 8 43
  56.0562 18.4 100
  58.0703 17.6 95
  59.0006 5.5 29
  67.0578 4.1 22
  68.0174 8.6 46
  69.0727 2 10
  70.0687 2.9 15
  70.9981 4.3 23
  79.0447 4.9 26
  80.0526 5.3 28
  82.0675 7.4 40
  84.0842 113.4 618
  84.977 7.8 42
  86.992 7.3 39
  89.0274 6.9 37
  94.0303 6 32
  98.0071 3.8 20
  98.0981 8.8 47
  98.9912 4.1 22
  99.9864 25.7 140
  107.0376 34.6 188
  107.9908 14.7 80
  108.0207 10.8 58
  110.0967 7.1 38
  112.1135 183.3 999
  126.0013 35 190
  126.9852 2.2 11
  133.0158 3.9 21
  135.0324 57.1 311
  135.9853 12.8 69
  136.0391 2.4 13
  153.9963 45.2 246
  163.9811 7.1 38
  181.9918 140.8 767
  200.0025 6.3 34
  228.0328 11.7 63
//