ACCESSION: MSBNK-RIKEN_NPDepo-NGA01459
RECORD_TITLE: Galbanic acid; 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, 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$SPLASH: splash10-03di-0910000000-5c66db227bb0243130a3
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  108.6 2.3 2
  108.7 4.07 4
  108.8 6.66 6
  108.9 9.65 9
  109.0 12.08 12
  109.1 13.21 13
  109.2 12.89 12
  109.3 11.26 11
  109.4 8.39 8
  109.5 4.76 4
  109.6 1.52 1
  152.7 2.29 2
  152.8 3.7 3
  152.9 5.66 5
  153.0 7.47 7
  153.1 8.43 8
  153.2 8.42 8
  153.3 7.73 7
  153.4 6.32 6
  153.5 4.16 4
  153.6 1.8 1
  162.2 0.73 0
  162.3 2.11 2
  162.4 5.22 5
  162.5 10.38 10
  162.6 18.15 18
  162.7 30.7 30
  162.8 50.13 50
  162.9 73.69 73
  163.0 92.89 92
  163.1 100.0 99
  163.2 93.59 93
  163.3 76.41 76
  163.4 51.92 51
  163.5 25.72 25
  163.6 5.81 5
  163.7 0.0 0
  166.5 1.25 1
  166.6 2.57 2
  166.7 4.8 4
  166.8 7.95 7
  166.9 11.59 11
  167.0 15.03 15
  167.1 17.63 17
  167.2 18.68 18
  167.3 17.46 17
  167.4 13.73 13
  167.5 8.39 8
  167.6 3.34 3
  176.8 2.03 2
  176.9 3.73 3
  177.0 5.43 5
  177.1 6.46 6
  177.2 6.73 6
  177.3 6.49 6
  177.4 5.63 5
  177.5 3.95 3
  177.6 1.84 1
  180.5 1.65 1
  180.6 4.07 4
  180.7 8.23 8
  180.8 13.83 13
  180.9 20.08 20
  181.0 25.76 25
  181.1 29.42 29
  181.2 30.05 30
  181.3 27.46 27
  181.4 21.89 21
  181.5 14.12 14
  181.6 6.17 6
  181.7 0.78 0
  188.3 0.75 0
  188.4 2.52 2
  188.5 5.25 5
  188.6 9.08 9
  188.7 15.19 15
  188.8 24.6 24
  188.9 35.64 35
  189.0 44.04 43
  189.1 46.61 46
  189.2 43.42 43
  189.3 35.89 35
  189.4 25.05 25
  189.5 12.94 12
  189.6 3.29 3
  218.7 1.9 1
  218.8 3.33 3
  218.9 5.52 5
  219.0 7.89 7
  219.1 9.84 9
  219.2 11.09 11
  219.3 11.27 11
  219.4 9.73 9
  219.5 6.49 6
  219.6 2.81 2
  236.5 1.76 1
  236.6 2.93 2
  236.7 5.25 5
  236.8 9.94 9
  236.9 17.46 17
  237.0 26.07 26
  237.1 32.49 32
  237.2 34.47 34
  237.3 32.3 32
  237.4 27.24 27
  237.5 19.78 19
  237.6 10.85 10
  237.7 3.1 3
  380.8 2.01 2
  380.9 3.39 3
  381.0 5.03 5
  381.1 6.35 6
  381.2 6.93 6
  381.3 6.67 6
  381.4 5.48 5
  381.5 3.49 3
  398.7 2.27 2
  398.8 4.1 4
  398.9 6.95 6
  399.0 10.47 10
  399.1 13.82 13
  399.2 15.98 15
  399.3 16.16 16
  399.4 13.96 13
  399.5 9.7 9
  399.6 4.75 4
  399.7 0.98 0
//