ACCESSION: MSBNK-BAFG-CSL2311093407
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-053u-9200000000-46e4e43d80bb77fca267
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  42.0414 4.4 158
  44.0209 1.7 61
  51.0295 2.4 86
  52.0218 1 35
  52.0367 11.4 409
  53.0066 1.2 43
  53.0306 0.5 17
  53.0459 1 35
  54.0386 1.9 68
  55.026 0.5 17
  55.0593 5.6 201
  56.0549 14.7 528
  56.9848 1.4 50
  57.0757 0.5 17
  57.9902 0.5 17
  58.0702 5.5 197
  59.0003 2.1 75
  59.0184 0.4 14
  62.0423 0.4 14
  64.0342 3.2 114
  64.0551 0.6 21
  65.0292 2.6 93
  65.0417 1.2 43
  66.0144 1.3 46
  66.0362 0.7 25
  67.0093 0.9 32
  67.0205 2 71
  67.0445 1.2 43
  67.0583 1.7 61
  68.0172 16.8 603
  68.0403 0.5 17
  68.0534 1.5 53
  68.9837 3.5 125
  68.9995 0.9 32
  69.0602 0.7 25
  69.071 0.5 17
  69.9886 0.8 28
  70.0693 4.5 161
  70.9995 2.6 93
  71.9934 0.6 21
  76.0197 1.3 46
  77.0035 0.6 21
  77.0299 1.5 53
  78.0363 5.3 190
  79.0189 0.7 25
  79.0442 5.7 204
  80.014 0.5 17
  80.0292 1 35
  80.0524 3.6 129
  82.0675 5.8 208
  83.9929 0.6 21
  84.0832 27.8 999
  84.9763 6.6 237
  86.9917 1.8 64
  88.0199 1.7 61
  89.028 16.8 603
  91.0189 0.8 28
  93.0213 1 35
  94.0299 18.4 661
  97.0908 0.7 25
  98.0059 0.5 17
  98.0975 2.2 79
  98.99 1.3 46
  99.0064 0.8 28
  99.9866 8.1 291
  105.0209 1.8 64
  106.0294 0.7 25
  107.0373 17.1 614
  107.9901 4.7 168
  108.0215 5.9 212
  108.0464 0.7 25
  110.0969 1.2 43
  110.9905 0.5 17
  112.1121 12.6 452
  126.0007 1.5 53
  133.0151 0.5 17
  134.0241 0.7 25
  135.0074 1 35
  135.0304 3 107
  153.9968 0.4 14
  181.9916 0.5 17
//