ACCESSION: MSBNK-Waters-WA002602
RECORD_TITLE: Dehydronifedipine; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0kv0-0290000000-f36964505b80ad498ef4
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  115 16 16
  128 39 39
  129 24 24
  130 20 20
  140 39 39
  141 24 24
  142 12 12
  143 16 16
  152 20 20
  153 47 47
  154 59 59
  155 39 39
  156 16 16
  157 12 12
  166 20 20
  167 27 27
  168 59 59
  169 35 35
  170 16 16
  179 27 27
  180 129 129
  181 114 114
  182 71 71
  183 31 31
  184 12 12
  190 16 16
  193 16 16
  194 51 51
  195 35 35
  196 239 239
  197 94 94
  198 47 47
  206 16 16
  207 16 16
  208 313 313
  209 125 125
  210 82 82
  211 35 35
  212 35 35
  224 329 329
  225 208 208
  226 149 149
  227 27 27
  234 27 27
  235 51 51
  236 431 431
  237 172 172
  238 24 24
  240 39 39
  241 12 12
  252 556 556
  253 86 86
  254 24 24
  256 317 317
  257 47 47
  267 90 90
  268 744 744
  269 141 141
  270 20 20
  284 999 999
  285 270 270
  286 31 31
  345 59 59
  346 12 12
//