ACCESSION: MSBNK-RIKEN_NPDepo-NGA03323
RECORD_TITLE: betulonaldehyde; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: betulonaldehyde
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₄₆O₂
CH$EXACT_MASS: 438.6999
CH$SMILES: C=C(C)[C@@H]1CCC2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
CH$IUPAC: InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21?,22?,23?,25?,27-,28+,29+,30?/m0/s1
CH$LINK: CAS 4439-98-9
CH$LINK: INCHIKEY MHAVMNJPXLZEIG-YRBIWMMXSA-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 [M+H]+

PK$SPLASH: splash10-000i-0200900000-ced6e0a80d8489d0b3ab
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  108.6 1.03 1
  108.7 2.28 2
  108.8 4.03 4
  108.9 5.27 5
  109.0 4.99 4
  109.1 3.41 3
  176.4 0.46 0
  176.5 2.45 2
  176.6 7.48 7
  176.7 14.61 14
  176.8 21.0 20
  176.9 24.87 24
  177.0 26.89 26
  177.1 28.1 28
  177.2 28.04 28
  177.3 25.33 25
  177.4 19.39 19
  177.5 11.5 11
  177.6 4.4 4
  177.7 0.64 0
  188.7 1.45 1
  188.8 2.74 2
  188.9 4.45 4
  189.0 6.14 6
  189.1 7.01 7
  189.2 6.4 6
  189.3 4.51 4
  189.4 2.29 2
  202.8 1.5 1
  202.9 3.14 3
  203.0 4.57 4
  203.1 4.64 4
  203.2 3.29 3
  220.7 1.47 1
  220.8 3.04 3
  220.9 4.62 4
  221.0 5.02 5
  221.1 3.87 3
  221.2 2.08 2
  244.9 2.07 2
  245.0 3.46 3
  245.1 4.79 4
  245.2 5.19 5
  245.3 4.17 4
  245.4 2.34 2
  326.8 1.68 1
  326.9 3.83 3
  327.0 6.27 6
  327.1 7.28 7
  327.2 6.19 6
  327.3 4.06 4
  327.4 2.3 2
  410.6 1.38 1
  410.7 2.44 2
  410.8 3.91 3
  410.9 5.61 5
  411.0 6.72 6
  411.1 6.18 6
  411.2 4.0 3
  411.3 1.57 1
  420.5 0.65 0
  420.6 2.43 2
  420.7 5.88 5
  420.8 10.84 10
  420.9 15.87 15
  421.0 20.5 20
  421.1 26.63 26
  421.2 36.63 36
  421.3 48.18 48
  421.4 53.0 52
  421.5 44.32 44
  421.6 25.5 25
  421.7 7.63 7
  421.8 0.38 0
  438.3 1.1 1
  438.4 3.09 3
  438.5 6.73 6
  438.6 10.95 10
  438.7 14.28 14
  438.8 17.52 17
  438.9 24.7 24
  439.0 38.52 38
  439.1 56.27 56
  439.2 73.79 73
  439.3 89.77 89
  439.4 100.0 99
  439.5 93.77 93
  439.6 66.04 65
  439.7 29.42 29
  439.8 3.8 3
//