ACCESSION: MSBNK-BAFG-CSL2311093404
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0pwl-9100000000-ec31e2bf05b7b8108fc2
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42.0416 3.3 187
  44.0211 3.8 215
  44.059 0.4 22
  51.0295 3.5 198
  52.037 11.5 652
  53.007 1.1 62
  53.0455 1.4 79
  54.0386 1.2 68
  55.0605 3.6 204
  56.0554 12.2 692
  56.9843 0.9 51
  57.9915 0.7 39
  58.0699 3.9 221
  58.9999 1.3 73
  60.0042 0.5 28
  62.0406 0.5 28
  64.0522 0.4 22
  65.0294 3.3 187
  65.041 1.3 73
  66.0145 1.6 90
  66.0383 1.1 62
  67.008 0.5 28
  67.0216 1.3 73
  67.046 1.1 62
  67.058 2.1 119
  68.0172 15.2 862
  68.0526 1.9 107
  68.9827 2.6 147
  69.0001 0.5 28
  69.0633 0.5 28
  69.9941 0.6 34
  70.033 0.6 34
  70.069 4.6 261
  70.9996 1.9 107
  76.0219 1.7 96
  77.007 0.7 39
  77.0278 1.4 79
  78.0365 6.5 368
  78.0578 0.5 28
  79.0204 1 56
  79.0438 3.2 181
  79.0585 0.6 34
  80.0154 0.6 34
  80.0286 1.2 68
  80.051 3.1 175
  80.9818 0.5 28
  81.9921 0.7 39
  82.0677 4.2 238
  83.9932 0.6 34
  84.0831 17.6 999
  84.9765 3.4 192
  86.993 1 56
  88.02 2 113
  89.0282 15.2 862
  91.0208 1 56
  93.0217 0.4 22
  94.0303 14.2 806
  98.0979 2.1 119
  98.9919 0.9 51
  99.0142 0.4 22
  99.9863 4.9 278
  105.0204 0.7 39
  107.0139 0.4 22
  107.037 8.7 493
  107.9905 3 170
  108.0207 2.5 141
  108.0445 0.4 22
  110.097 0.6 34
  112.1122 4.5 255
  126.0002 0.6 34
  134.0247 0.6 34
  135.01 0.6 34
  135.0296 1.3 73
//