ACCESSION: MSBNK-BAFG-CSL2311093406
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0uy0-9000000000-ccd9b19a8e38b813e4bd
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  40.027 0.9 68
  42.0416 2.2 167
  42.0498 1 76
  44.0199 3.3 251
  51.0285 4.7 358
  52.0358 13.1 999
  53.0092 1.7 129
  53.0461 1.1 83
  54.0392 1.1 83
  55.0597 2.6 198
  56.0546 6.3 480
  56.9838 0.7 53
  56.991 0.6 45
  57.992 0.5 38
  58.0692 2.8 213
  58.9995 0.7 53
  60.0068 0.5 38
  62.0546 0.6 45
  63.0137 0.8 61
  65.0306 2.7 205
  65.0418 1 76
  66.0151 1.8 137
  66.0378 0.7 53
  67.0215 0.6 45
  67.0455 0.8 61
  67.0557 1.1 83
  68.0169 12.2 930
  68.0546 1.1 83
  68.0689 0.5 38
  68.9839 2.3 175
  69.0608 0.6 45
  70.0374 0.5 38
  70.0685 5.2 396
  70.9983 0.8 61
  75.0168 0.4 30
  76.0222 1.9 144
  77.0039 0.7 53
  77.0304 0.5 38
  78.0367 5.6 427
  79.0212 0.7 53
  79.0434 1.4 106
  80.0273 0.4 30
  80.0522 1.8 137
  80.9813 0.6 45
  81.9899 0.6 45
  82.068 2.3 175
  83.994 0.5 38
  84.0831 6.3 480
  84.9764 1.1 83
  88.0203 4.3 327
  89.0278 6.9 526
  91.0193 0.5 38
  94.0301 6 457
  96.082 0.4 30
  98.0965 1.4 106
  99.9848 0.8 61
  107.0362 2 152
  107.9897 0.6 45
  108.0205 0.5 38
  112.1131 1.3 99
//