ACCESSION: MSBNK-RIKEN_NPDepo-NGA04175
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0000930000-58024f3fc88219e52338
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  471.7 1.03 1
  471.8 2.41 2
  471.9 4.64 4
  472.0 6.9 6
  472.1 8.11 8
  472.2 7.84 7
  472.3 6.38 6
  472.4 4.24 4
  472.5 2.05 2
  489.3 0.23 0
  489.4 2.63 2
  489.5 8.78 8
  489.6 17.62 17
  489.7 27.39 27
  489.8 39.0 38
  489.9 56.08 56
  490.0 77.89 77
  490.1 95.2 95
  490.2 100.0 99
  490.3 95.28 95
  490.4 86.93 86
  490.5 71.76 71
  490.6 45.4 45
  490.7 15.98 15
  490.8 0.31 0
  507.3 1.04 1
  507.4 3.41 3
  507.5 8.22 8
  507.6 14.45 14
  507.7 19.22 19
  507.8 20.31 20
  507.9 19.19 19
  508.0 20.08 20
  508.1 25.41 25
  508.2 32.91 32
  508.3 37.19 37
  508.4 34.0 33
  508.5 23.58 23
  508.6 11.18 11
  508.7 2.41 2
//