ACCESSION: MSBNK-BAFG-CSL2311093416
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0bu0-9600000000-b21ad793048d248ebc7b
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  42.0436 3.3 52
  44.0195 0.9 14
  51.028 0.7 11
  52.025 1.1 17
  52.0368 5.3 84
  53.0443 1.1 17
  54.0384 1.1 17
  55.0251 1.1 17
  55.0597 6.1 97
  56.0554 19 302
  56.9843 0.8 12
  57.0738 0.7 11
  57.9931 0.7 11
  58.0708 9.3 147
  59.0004 3.4 54
  64.0344 2.3 36
  65.0293 1.2 19
  65.0416 0.6 9
  66.0371 0.9 14
  67.022 1.1 17
  67.0462 1.5 23
  67.0576 3.3 52
  68.0168 14 222
  68.0535 1.9 30
  68.9833 2.3 36
  69.0606 0.7 11
  69.0728 1 15
  69.9876 0.7 11
  70.0686 3.4 54
  70.9984 4.6 73
  76.0217 0.9 14
  77.0294 1 15
  78.0361 2.3 36
  79.0205 0.8 12
  79.0447 7.9 125
  80.0155 0.6 9
  80.0303 0.9 14
  80.0519 5.5 87
  82.0677 6.9 109
  82.9957 0.7 11
  83.993 1 15
  84.0836 62.8 999
  84.9764 8.3 132
  86.9921 4.5 71
  89.0279 17.6 279
  91.0183 0.8 12
  93.0204 1.1 17
  94.0304 17.7 281
  96.0834 0.8 12
  97.0902 1.1 17
  98.0062 2.5 39
  98.0974 5.6 89
  98.9912 3.6 57
  99.9864 18.2 289
  105.0219 3.4 54
  106.0281 1.5 23
  107.0371 42 668
  107.9907 16.3 259
  108.0204 10.7 170
  110.0977 3.4 54
  110.9924 0.6 9
  112.1127 43.1 685
  126.0009 11.9 189
  126.9852 1.5 23
  133.0159 2.3 36
  134.0231 1 15
  135.0097 1 15
  135.032 19.7 313
  135.985 3.6 57
  136.0153 0.8 12
  136.0414 1.3 20
  153.9961 7.7 122
  163.9812 1.4 22
  181.9908 7.7 122
//