ACCESSION: MSBNK-Waters-WA002658
RECORD_TITLE: Reserpine; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0002-0912102000-95df05fc1640400610fd
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  103 12 12
  105 78 78
  111 20 20
  118 55 55
  120 12 12
  121 12 12
  132 16 16
  148 24 24
  160 27 27
  167 16 16
  174 458 458
  175 51 51
  176 27 27
  188 27 27
  190 12 12
  192 71 71
  195 999 999
  196 94 94
  200 27 27
  201 16 16
  204 27 27
  215 12 12
  224 67 67
  236 149 149
  237 16 16
  238 16 16
  272 12 12
  276 12 12
  336 27 27
  348 12 12
  365 90 90
  366 24 24
  368 31 31
  395 31 31
  397 282 282
  398 67 67
  411 24 24
  413 12 12
  425 16 16
  436 31 31
  448 192 192
  449 43 43
  577 16 16
  607 20 20
  609 454 454
  610 153 153
  611 27 27
  623 16 16
//