MassBank Record: NGA02900



 Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [2M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02900
RECORD_TITLE: Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004i-0330900000-f208d5a5b7a32f9dc410 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 94.0 5.94 5 94.1 7.55 7 94.2 8.93 8 94.3 9.44 9 94.4 9.12 9 94.5 8.32 8 94.6 7.07 7 136.0 4.92 4 136.1 6.66 6 136.2 8.83 8 136.3 10.31 10 136.4 9.93 9 136.5 7.85 7 148.2 8.65 8 148.3 10.83 10 148.4 14.72 14 148.5 20.6 20 148.6 27.68 27 148.7 33.58 33 148.8 34.82 34 148.9 29.6 29 149.0 20.13 20 149.1 11.21 11 149.2 6.1 6 188.5 6.08 6 188.6 7.96 7 188.7 9.95 9 188.8 10.71 10 188.9 9.8 9 202.2 3.09 3 202.3 8.34 8 202.4 20.12 20 202.5 33.41 33 202.6 38.6 38 202.7 31.07 31 202.8 16.73 16 202.9 5.73 5 206.2 7.91 7 206.3 9.67 9 206.4 12.71 12 206.5 17.01 16 206.6 21.56 21 206.7 23.64 23 206.8 20.71 20 206.9 13.84 13 207.0 7.41 7 302.4 3.4 3 302.5 5.59 5 302.6 7.91 7 302.7 8.77 8 302.8 7.75 7 302.9 5.94 5 406.1 5.29 5 406.2 7.06 7 406.3 10.05 10 406.4 12.84 12 406.5 13.53 13 406.6 11.87 11 406.7 9.44 9 424.7 3.66 3 424.8 10.28 10 424.9 30.45 30 425.0 61.45 61 425.1 86.16 86 425.2 90.11 90 425.3 78.54 78 425.4 64.55 64 425.5 49.6 49 425.6 29.42 29 425.7 9.62 9 441.9 3.12 3 442.0 4.71 4 442.1 6.75 6 442.2 8.33 8 442.3 8.35 8 442.4 6.85 6 442.5 5.2 5 442.6 4.51 4 442.7 6.0 5 442.8 13.98 13 442.9 31.84 31 443.0 51.33 51 443.1 55.37 55 443.2 38.17 38 443.3 14.37 14 443.4 1.44 1 //