ACCESSION: MSBNK-RIKEN_NPDepo-NGA02899
RECORD_TITLE: Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00b9-0020900000-5d7c4e9b4a57adf44d06
PK$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
//