ACCESSION: MSBNK-RIKEN_NPDepo-NGA01458
RECORD_TITLE: Galbanic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0900000000-cf1d4038776130896014
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  108.5 2.01 2
  108.6 3.03 3
  108.7 4.69 4
  108.8 7.38 7
  108.9 10.66 10
  109.0 13.3 13
  109.1 14.31 14
  109.2 13.75 13
  109.3 12.11 12
  109.4 9.46 9
  109.5 5.85 5
  109.6 2.23 2
  120.7 2.41 2
  120.8 3.83 3
  120.9 5.4 5
  121.0 6.62 6
  121.1 7.16 7
  121.2 6.99 6
  121.3 6.17 6
  121.4 4.72 4
  121.5 2.84 2
  122.8 2.73 2
  122.9 4.24 4
  123.0 5.68 5
  123.1 6.43 6
  123.2 6.17 6
  123.3 5.0 4
  123.4 3.27 3
  162.2 0.54 0
  162.3 1.78 1
  162.4 4.92 4
  162.5 10.43 10
  162.6 19.3 19
  162.7 33.46 33
  162.8 53.55 53
  162.9 75.84 75
  163.0 93.14 93
  163.1 100.0 99
  163.2 95.8 95
  163.3 82.21 82
  163.4 60.7 60
  163.5 34.92 34
  163.6 12.36 12
  163.7 0.5 0
  166.6 2.23 2
  166.7 3.6 3
  166.8 5.45 5
  166.9 7.71 7
  167.0 9.93 9
  167.1 11.53 11
  167.2 11.94 11
  167.3 10.77 10
  167.4 8.0 7
  167.5 4.42 4
  167.6 1.36 1
  176.8 2.78 2
  176.9 4.56 4
  177.0 6.6 6
  177.1 8.08 8
  177.2 8.62 8
  177.3 8.31 8
  177.4 7.14 7
  177.5 5.02 5
  177.6 2.43 2
  180.5 1.65 1
  180.6 2.85 2
  180.7 4.74 4
  180.8 8.09 8
  180.9 12.89 12
  181.0 17.69 17
  181.1 20.63 20
  181.2 20.87 20
  181.3 18.66 18
  181.4 14.41 14
  181.5 8.81 8
  181.6 3.44 3
  188.4 2.08 2
  188.5 3.96 3
  188.6 7.12 7
  188.7 12.44 12
  188.8 19.95 19
  188.9 28.03 28
  189.0 34.42 34
  189.1 37.63 37
  189.2 36.98 36
  189.3 32.06 32
  189.4 23.23 23
  189.5 12.7 12
  189.6 4.01 4
  218.8 2.13 2
  218.9 3.65 3
  219.0 5.48 5
  219.1 7.09 7
  219.2 7.88 7
  219.3 7.52 7
  219.4 6.0 5
  219.5 3.72 3
  236.7 2.23 2
  236.8 3.38 3
  236.9 5.35 5
  237.0 7.93 7
  237.1 10.19 10
  237.2 11.33 11
  237.3 11.1 11
  237.4 9.57 9
  237.5 6.89 6
  237.6 3.69 3
//