MassBank Record: NGA02899



 Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [2M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02899
RECORD_TITLE: Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [2M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Betulafolienetriol CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C30H52O3 CH$EXACT_MASS: 460.74714000000006 CH$SMILES: CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1C(O)CC1[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC[C@]12C CH$IUPAC: InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24-,25?,27+,28-,29-,30+/m1/s1 CH$LINK: CAS 6892-79-1 CH$LINK: PUBCHEM CID:2338383 CH$LINK: INCHIKEY PYXFVCFISTUSOO-AQTBSZEMSA-N
AC$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 [2M+H]+
PK$SPLASH: splash10-00b9-0020900000-5d7c4e9b4a57adf44d06 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 205.9 3.5 3 206.0 5.59 5 206.1 9.34 9 206.2 14.74 14 206.3 20.19 20 206.4 22.28 22 206.5 18.53 18 206.6 10.74 10 206.7 3.84 3 424.4 3.51 3 424.5 4.3 4 424.6 7.75 7 424.7 20.96 20 424.8 49.65 49 424.9 82.23 82 425.0 91.74 91 425.1 66.15 66 425.2 26.48 26 425.3 2.19 2 //