MassBank Record: NGA04175



 Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04175
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0000930000-58024f3fc88219e52338 PK$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 //