ACCESSION: MSBNK-Waters-WA002659
RECORD_TITLE: Reserpine; 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$NAME: Reserpine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₄₀N₂O₉
CH$EXACT_MASS: 608.27338
CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: CAS 50-55-5
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: COMPTOX DTXSID7021237

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 17.030 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$SPLASH: splash10-0a4j-0502109000-0dec643d7e8cd0e7c108
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  105 200 200
  121 51 51
  174 118 118
  175 12 12
  176 12 12
  192 20 20
  195 435 435
  196 39 39
  224 24 24
  236 63 63
  272 12 12
  365 43 43
  366 12 12
  368 16 16
  397 349 349
  398 78 78
  409 24 24
  411 12 12
  425 24 24
  436 39 39
  448 145 145
  449 31 31
  577 24 24
  607 31 31
  609 999 999
  610 345 345
  611 71 71
  623 39 39
  624 20 20
  631 16 16
//