ACCESSION: MSBNK-RIKEN_NPDepo-NGA04174
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0006-0000900000-d8db0452c16bbdbe3d54
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  471.3 0.88 0
  471.4 2.19 2
  471.5 3.59 3
  471.6 4.25 4
  471.7 4.09 4
  471.8 3.95 3
  471.9 4.71 4
  472.0 6.6 6
  472.1 9.29 9
  472.2 11.9 11
  472.3 12.82 12
  472.4 10.74 10
  472.5 6.34 6
  472.6 2.08 2
  489.3 0.28 0
  489.4 2.18 2
  489.5 8.57 8
  489.6 17.03 17
  489.7 25.43 25
  489.8 34.36 34
  489.9 46.39 46
  490.0 62.48 62
  490.1 79.39 79
  490.2 92.93 92
  490.3 100.0 99
  490.4 96.05 95
  490.5 76.52 76
  490.6 44.95 44
  490.7 14.86 14
  490.8 0.68 0
  507.6 1.98 1
  507.7 3.05 3
  507.8 3.99 3
  507.9 5.08 5
  508.0 6.78 6
  508.1 8.91 8
  508.2 10.56 10
  508.3 10.75 10
  508.4 9.07 9
  508.5 5.94 5
  508.6 2.65 2
//