ACCESSION: MSBNK-RIKEN_NPDepo-NGA01217
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0000090000-0f2d56df1982d8de7fb2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  509.3 0.64 0
  509.4 2.38 2
  509.5 5.62 5
  509.6 10.25 10
  509.7 17.07 17
  509.8 28.52 28
  509.9 46.04 45
  510.0 66.68 66
  510.1 84.48 84
  510.2 95.56 95
  510.3 100.0 99
  510.4 97.95 97
  510.5 86.57 86
  510.6 63.79 63
  510.7 34.64 34
  510.8 10.07 10
  510.9 0.0 0
//