ACCESSION: MSBNK-RIKEN_NPDepo-NGA02898
RECORD_TITLE: Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [2M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Betulafolienetriol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₅₂O₃
CH$EXACT_MASS: 460.7471
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: CHEMSPIDER 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$SPLASH: splash10-00fr-0000900001-d9dfbc5f3c0fb40fa988
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  424.2 4.61 4
  424.3 6.06 6
  424.4 8.67 8
  424.5 13.3 13
  424.6 22.19 22
  424.7 38.91 38
  424.8 64.34 64
  424.9 89.44 89
  425.0 96.31 96
  425.1 74.95 74
  425.2 37.58 37
  425.3 7.99 7
  921.1 5.98 5
  921.2 8.13 8
  921.3 11.64 11
  921.4 14.47 14
  921.5 13.79 13
  921.6 9.7 9
  921.7 5.66 5
//