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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03324

betulonaldehyde; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03324
RECORD_TITLE: betulonaldehyde; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0000900000-e1e7022a663c5f870ca4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  176.6 1.2 1
  176.7 3.01 3
  176.8 5.65 5
  176.9 7.65 7
  177.0 7.49 7
  177.1 5.19 5
  177.2 2.32 2
  393.0 0.69 0
  393.1 2.17 2
  393.2 4.07 4
  393.3 5.2 5
  393.4 4.7 4
  393.5 3.0 2
  420.6 0.65 0
  420.7 2.22 2
  420.8 5.1 5
  420.9 8.56 8
  421.0 11.42 11
  421.1 13.15 13
  421.2 13.95 13
  421.3 13.67 13
  421.4 11.6 11
  421.5 7.89 7
  421.6 3.97 3
  421.7 1.41 1
  438.4 0.54 0
  438.5 1.14 1
  438.6 4.14 4
  438.7 10.95 10
  438.8 22.66 22
  438.9 38.38 38
  439.0 55.72 55
  439.1 72.0 71
  439.2 85.39 85
  439.3 95.24 95
  439.4 100.0 99
  439.5 94.38 94
  439.6 73.14 73
  439.7 40.48 40
  439.8 10.91 10
  439.9 0.0 0
//

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