MassBank Record: MSBNK-RIKEN_NPDepo-NGA03323
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
//