ACCESSION: MSBNK-BAFG-CSL2311093409
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-06si-7900000000-82f7476a77c5088ab4df
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  42.0422 3.1 31
  52.0357 3.5 35
  54.0393 1.5 15
  55.0593 8 82
  56.0555 20.7 212
  57.0745 1 10
  58.07 13.2 135
  58.9994 4 41
  67.0218 1 10
  67.0471 1.1 11
  67.0575 4.5 46
  68.0167 12 123
  68.0523 1.6 16
  68.9832 2.5 25
  69.0714 1 10
  70.0671 4.8 49
  70.9983 6 61
  78.0363 1.6 16
  79.0443 7.5 76
  80.0272 1 10
  80.0512 5.4 55
  82.067 7.1 72
  82.9972 1.3 13
  84.0835 95.6 980
  84.9759 9.9 101
  86.9912 5.7 58
  89.0277 12.5 128
  94.0294 12.2 125
  97.0886 1.1 11
  98.0066 3 30
  98.0974 6.6 67
  98.99 5.1 52
  99.9854 26.5 271
  105.0205 3.6 36
  106.0284 1.3 13
  107.0368 49.5 507
  107.9899 17.2 176
  108.0198 13.8 141
  110.0958 4.7 48
  112.1125 97.4 999
  126.0006 26.5 271
  126.9848 2.1 21
  133.0155 3.9 40
  135.0313 39.7 407
  135.9842 7.7 78
  136.0383 1.6 16
  153.9954 23.1 236
  163.9793 3.7 37
  181.9903 41.6 426
  200.0009 1.1 11
//