ACCESSION: MSBNK-RIKEN_NPDepo-NGA01219
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids

CH$NAME: Germine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₃NO₈
CH$EXACT_MASS: 509.6457
CH$SMILES: C[C@H]1CC[C@@H]2N(CC3[C@@H]4C[C@]56O[C@]7(O)C(O)CC[C@@]5(C)C7C[C@@H](O)[C@H]6[C@]4(O)[C@@H](O)C(O)[C@@H]3[C@]2(C)O)C1
CH$IUPAC: InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13?,14-,15+,16?,17-,18?,19+,20?,21+,22-,23-,24+,25+,26-,27-/m0/s1
CH$LINK: CAS 508-65-6
CH$LINK: CHEMSPIDER 391279
CH$LINK: INCHIKEY RNPABQVCNAUEIY-WDJXZMKESA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000090000-328cd7f394c30801378d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  509.3 0.61 0
  509.4 2.11 2
  509.5 4.92 4
  509.6 9.23 9
  509.7 15.94 15
  509.8 26.97 26
  509.9 43.34 43
  510.0 63.02 62
  510.1 81.47 81
  510.2 94.5 94
  510.3 100.0 99
  510.4 96.67 96
  510.5 82.81 82
  510.6 58.82 58
  510.7 30.78 30
  510.8 8.44 8
  510.9 0.0 0
//