ACCESSION: MSBNK-Waters-WA002603
RECORD_TITLE: Dehydronifedipine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Dehydronifedipine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₆N₂O₆
CH$EXACT_MASS: 344.10084
CH$SMILES: COC(=O)c(c(C)1)c(c(c2)c(ccc2)[N+1]([O-1])=O)c(C(=O)OC)c(C)n1
CH$IUPAC: InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3
CH$LINK: CAS 67035-22-7
CH$LINK: INCHIKEY UMQHJQGNGLQJPF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9052347

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-015a-0192000000-1885c83e6622b3fd17e2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  129 16 16
  140 20 20
  152 12 12
  154 20 20
  166 12 12
  168 31 31
  169 16 16
  180 20 20
  181 67 67
  182 74 74
  183 20 20
  193 20 20
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  196 47 47
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  208 24 24
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  210 94 94
  211 39 39
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  235 24 24
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  238 27 27
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  268 725 725
  269 212 212
  270 27 27
  284 999 999
  285 274 274
  286 39 39
  345 717 717
  346 145 145
  347 24 24
//