MassBank Record: MSBNK-BAFG-CSL2311091101
ACCESSION: MSBNK-BAFG-CSL2311091101
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 NEGATIVE
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 354.1493
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: splash10-0006-9000000000-a0b2f03b590afbb5ac69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
40.0295 0.3 46
41.0066 6.5 999
41.0246 0.4 61
42.0026 1.6 245
50.0063 4.1 630
63.9638 1.8 276
65.0036 1.6 245
65.999 6.2 952
90.0349 4.5 691
91.0208 1.2 184
92.0149 5.3 814
//