MassBank Record: NGA01220



 Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01220
RECORD_TITLE: Germine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0000190000-4efa152d9a2013eb83ac PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 491.6 1.78 1 491.7 2.95 2 491.8 5.07 5 491.9 8.34 8 492.0 12.11 12 492.1 15.17 15 492.2 16.81 16 492.3 17.13 17 492.4 16.19 16 492.5 13.51 13 492.6 9.02 9 492.7 4.07 4 492.8 0.67 0 509.3 0.84 0 509.4 3.0 2 509.5 6.56 6 509.6 11.03 11 509.7 17.17 17 509.8 27.4 27 509.9 43.27 43 510.0 62.74 62 510.1 81.05 80 510.2 94.1 94 510.3 100.0 99 510.4 97.6 97 510.5 84.95 84 510.6 61.76 61 510.7 33.48 33 510.8 10.1 10 510.9 0.0 0 //