ACCESSION: MSBNK-RIKEN_NPDepo-NGA04173
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0006-0000900000-f20c71764d9cd955a10e
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  435.6 1.0 0
  435.7 3.61 3
  435.8 7.6 7
  435.9 11.37 11
  436.0 13.45 13
  436.1 13.92 13
  436.2 13.62 13
  436.3 12.5 12
  436.4 9.78 9
  436.5 5.71 5
  436.6 2.24 2
  453.4 1.28 1
  453.5 2.5 2
  453.6 4.01 4
  453.7 5.77 5
  453.8 8.34 8
  453.9 12.15 12
  454.0 15.97 15
  454.1 18.51 18
  454.2 20.58 20
  454.3 22.05 22
  454.4 20.57 20
  454.5 14.49 14
  454.6 6.46 6
  454.7 1.37 1
  471.6 0.48 0
  471.7 3.51 3
  471.8 11.52 11
  471.9 20.97 20
  472.0 27.11 27
  472.1 28.71 28
  472.2 28.02 27
  472.3 25.8 25
  472.4 20.43 20
  472.5 11.79 11
  472.6 3.84 3
  489.2 0.85 0
  489.3 3.01 3
  489.4 5.97 5
  489.5 8.7 8
  489.6 11.84 11
  489.7 18.4 18
  489.8 31.62 31
  489.9 51.09 51
  490.0 70.98 70
  490.1 84.74 84
  490.2 92.51 92
  490.3 98.67 98
  490.4 99.97 99
  490.5 85.26 85
  490.6 52.58 52
  490.7 17.61 17
  490.8 0.58 0
//