ACCESSION: MSBNK-RIKEN_NPDepo-NGA01457
RECORD_TITLE: Galbanic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Galbanic acid
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₃₀O₅
CH$EXACT_MASS: 398.5037
CH$SMILES: CC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O
CH$IUPAC: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1
CH$LINK: CAS 3566-55-0
CH$LINK: CHEMSPIDER 2300953
CH$LINK: INCHIKEY CVWWNYPTZYQCSE-YFBXQHAESA-N
CH$LINK: PUBCHEM CID:7082474

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$SPLASH: splash10-03di-0900000000-a429547b436c0fcf4a28
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  94.8 3.25 3
  94.9 4.66 4
  95.0 5.94 5
  95.1 6.6 6
  95.2 6.39 6
  95.3 5.31 5
  95.4 3.58 3
  106.7 2.71 2
  106.8 4.27 4
  106.9 6.11 6
  107.0 7.55 7
  107.1 8.17 8
  107.2 7.92 7
  107.3 6.82 6
  107.4 4.91 4
  107.5 2.58 2
  108.6 2.01 2
  108.7 3.4 3
  108.8 5.46 5
  108.9 8.06 8
  109.0 10.42 10
  109.1 11.58 11
  109.2 11.25 11
  109.3 9.76 9
  109.4 7.39 7
  109.5 4.43 4
  109.6 1.65 1
  120.5 1.54 1
  120.6 2.58 2
  120.7 4.47 4
  120.8 7.44 7
  120.9 10.76 10
  121.0 13.07 13
  121.1 13.7 13
  121.2 13.06 13
  121.3 11.65 11
  121.4 9.32 9
  121.5 6.02 6
  121.6 2.62 2
  134.7 2.56 2
  134.8 3.65 3
  134.9 4.88 4
  135.0 5.9 5
  135.1 6.3 6
  135.2 5.96 5
  135.3 5.02 5
  135.4 3.65 3
  135.5 2.08 2
  162.2 0.79 0
  162.3 2.17 2
  162.4 5.8 5
  162.5 12.09 12
  162.6 21.42 21
  162.7 34.96 34
  162.8 53.57 53
  162.9 74.76 74
  163.0 92.23 92
  163.1 100.0 99
  163.2 95.9 95
  163.3 80.46 80
  163.4 55.94 55
  163.5 28.42 28
  163.6 6.99 6
  163.7 0.0 0
  176.8 2.0 1
  176.9 3.44 3
  177.0 4.93 4
  177.1 5.85 5
  177.2 5.84 5
  177.3 5.05 5
  177.4 3.79 3
  177.5 2.34 2
  188.5 1.92 1
  188.6 3.16 3
  188.7 5.1 5
  188.8 8.09 8
  188.9 11.67 11
  189.0 14.62 14
  189.1 15.96 15
  189.2 15.51 15
  189.3 13.38 13
  189.4 9.64 9
  189.5 5.04 5
  189.6 1.23 1
//