ACCESSION: MSBNK-RIKEN_NPDepo-NGA01220
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0000190000-4efa152d9a2013eb83ac
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  491.6 1.78 1
  491.7 2.95 2
  491.8 5.07 5
  491.9 8.34 8
  492.0 12.11 12
  492.1 15.17 15
  492.2 16.81 16
  492.3 17.13 17
  492.4 16.19 16
  492.5 13.51 13
  492.6 9.02 9
  492.7 4.07 4
  492.8 0.67 0
  509.3 0.84 0
  509.4 3.0 2
  509.5 6.56 6
  509.6 11.03 11
  509.7 17.17 17
  509.8 27.4 27
  509.9 43.27 43
  510.0 62.74 62
  510.1 81.05 80
  510.2 94.1 94
  510.3 100.0 99
  510.4 97.6 97
  510.5 84.95 84
  510.6 61.76 61
  510.7 33.48 33
  510.8 10.1 10
  510.9 0.0 0
//