ACCESSION: MSBNK-BAFG-CSL2311093408
RECORD_TITLE: O-Desmethyl amisulpride; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a59-9300000000-0680ba89659098a86411
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  42.0424 4.3 99
  44.0569 0.6 13
  51.03 1.8 41
  52.0368 9.2 213
  53.0087 0.9 20
  53.0444 0.6 13
  54.0383 1.2 27
  55.0597 6.1 141
  56.0557 17.2 399
  56.9826 0.9 20
  57.9968 0.8 18
  58.0703 6.2 144
  58.9999 3.1 72
  64.0501 0.5 11
  65.0298 1.8 41
  65.0415 1.6 37
  66.0153 1.4 32
  66.0373 1 23
  67.0222 1.1 25
  67.0455 1.3 30
  67.058 3.7 85
  68.017 18 418
  68.0521 1.5 34
  68.9819 2.8 65
  68.9964 1.4 32
  69.0611 0.5 11
  69.99 0.5 11
  70.0326 0.7 16
  70.0684 4.2 97
  70.9981 5 116
  71.9943 0.5 11
  76.0208 1 23
  77.0284 1.7 39
  78.0367 3.9 90
  78.0519 0.5 11
  79.0203 0.9 20
  79.0441 7.6 176
  80.0152 0.9 20
  80.0285 1.1 25
  80.0517 4.4 102
  80.9815 0.5 11
  81.9904 0.5 11
  82.0672 5.4 125
  82.9965 0.5 11
  83.993 0.9 20
  84.0834 43 999
  84.9762 8.4 195
  86.992 2 46
  88.0191 1 23
  89.0281 21.2 492
  91.0191 0.7 16
  93.0235 1.2 27
  94.0298 20.1 466
  94.0668 0.7 16
  96.0832 0.9 20
  97.0894 0.7 16
  98.0064 1 23
  98.0965 4 92
  98.9912 3.6 83
  99.9857 13.6 315
  105.0213 2.9 67
  106.0289 1 23
  107.0369 30.9 717
  107.9908 11.1 257
  108.0207 7.3 169
  110.0954 1.4 32
  112.1126 23.5 545
  126.0011 4.9 113
  126.9852 0.9 20
  133.017 1.6 37
  134.0243 1 23
  135.009 1.5 34
  135.0311 7.3 169
  135.9853 1.4 32
  136.0405 0.7 16
  153.9959 1.9 44
  163.9807 0.5 11
  181.9931 1.4 32
//