ACCESSION: MSBNK-RIKEN_NPDepo-NGA02900
RECORD_TITLE: Betulafolienetriol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004i-0330900000-f208d5a5b7a32f9dc410
PK$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
//