ACCESSION: MSBNK-RIKEN_NPDepo-NGA04176
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0006-0000980000-19026c48868b20c29dcb
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  489.3 3.17 3
  489.4 4.0 3
  489.5 6.59 6
  489.6 12.91 12
  489.7 25.8 25
  489.8 47.14 47
  489.9 73.46 73
  490.0 94.1 94
  490.1 100.0 99
  490.2 94.31 94
  490.3 87.53 87
  490.4 81.63 81
  490.5 67.66 67
  490.6 41.73 41
  490.7 14.62 14
  490.8 0.27 0
  507.3 0.79 0
  507.4 3.3 3
  507.5 8.97 8
  507.6 17.28 17
  507.7 28.0 27
  507.8 41.07 41
  507.9 54.89 54
  508.0 66.28 66
  508.1 72.82 72
  508.2 74.58 74
  508.3 72.84 72
  508.4 66.91 66
  508.5 54.09 54
  508.6 34.32 34
  508.7 13.78 13
  508.8 1.09 1
  553.7 1.62 1
  553.8 3.92 3
  553.9 7.53 7
  554.0 11.12 11
  554.1 12.94 12
  554.2 12.25 12
  554.3 9.64 9
  554.4 6.16 6
  554.5 2.85 2
//