ACCESSION: MSBNK-EPA-ENTACT_AGILENT000640
RECORD_TITLE: Mosapride citrate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Mosapride citrate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₅ClFN₃O₃
CH$EXACT_MASS: 421.1568475966
CH$SMILES: CCOC1C=C(N)C(Cl)=CC=1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1
CH$IUPAC: InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
CH$LINK: CAS 112885-42-4
CH$LINK: INCHIKEY YPELFRMCRYSPKZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:119583

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 422.1641240483
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00dj-0900000000-659ce8c4203bd3b54feb
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  64.978869 1.316387 13
  72.04439 1.32946 13
  78.031145 1.08264 10
  83.074094 1.237884 12
  98.06004 1.447398 14
  106.02874 2.4076 24
  106.061103 1.122507 11
  109.044805 2.448074 24
  114.010503 5.013286 50
  134.06004 1.362629 13
  135.067865 8.822215 88
  142.004931 3.702568 36
  142.041803 1.917053 19
  162.054955 4.40369 43
  169.030036 1.480952 14
  170.000333 80.339701 802
  170.037374 59.236232 591
  170.060527 6.177461 61
  171.037133 1.044189 10
  180.022211 8.762384 87
  198.032776 100.000002 999
  198.087318 1.398329 13
//