MassBank Record: NGA04174



 Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04174
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0006-0000900000-d8db0452c16bbdbe3d54 PK$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 //