ACCESSION: MSBNK-RIKEN_NPDepo-NGA02897
RECORD_TITLE: Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-00di-0000100009-a44b9d243911a2db86d3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  121.8 2.84 2
  121.9 3.75 3
  122.0 4.68 4
  122.1 5.5 5
  122.2 5.99 5
  122.3 5.83 5
  122.4 4.83 4
  122.5 3.34 3
  424.3 2.11 2
  424.4 3.24 3
  424.5 4.98 4
  424.6 6.54 6
  424.7 6.6 6
  424.8 4.74 4
  424.9 2.18 2
  442.5 2.69 2
  442.6 4.4 4
  442.7 7.25 7
  442.8 9.23 9
  442.9 8.77 8
  443.0 6.25 6
  443.1 3.37 3
  920.4 0.03 0
  920.5 2.29 2
  920.6 10.85 10
  920.7 24.57 24
  920.8 36.4 36
  920.9 40.32 40
  921.0 41.79 41
  921.1 53.76 53
  921.2 76.87 76
  921.3 92.4 92
  921.4 83.62 83
  921.5 56.85 56
  921.6 31.84 31
  921.7 18.64 18
  921.8 12.07 12
  921.9 6.81 6
  922.0 2.89 2
//