MassBank Record: NGA04176



 Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04176
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids

CH$NAME: Germine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C27H43NO8 CH$EXACT_MASS: 509.6456600000001 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: PUBCHEM CID: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 //