ACCESSION: MSBNK-RIKEN_NPDepo-NGA01460
RECORD_TITLE: Galbanic acid; 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, 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$SPLASH: splash10-01ot-0926000000-c850f9d0859657ec3d6a
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  108.8 2.81 2
  108.9 4.4 4
  109.0 6.09 6
  109.1 7.19 7
  109.2 7.38 7
  109.3 6.58 6
  109.4 4.81 4
  109.5 2.52 2
  152.7 1.86 1
  152.8 3.27 3
  152.9 4.84 4
  153.0 5.9 5
  153.1 6.1 6
  153.2 5.63 5
  153.3 4.83 4
  153.4 3.75 3
  153.5 2.32 2
  162.3 1.41 1
  162.4 3.75 3
  162.5 8.13 8
  162.6 15.05 15
  162.7 25.24 25
  162.8 38.86 38
  162.9 53.77 53
  163.0 65.31 65
  163.1 69.29 69
  163.2 64.81 64
  163.3 53.51 53
  163.4 37.61 37
  163.5 20.3 20
  163.6 6.27 6
  163.7 0.21 0
  166.6 1.63 1
  166.7 2.98 2
  166.8 5.2 5
  166.9 7.9 7
  167.0 10.11 10
  167.1 11.2 11
  167.2 11.23 11
  167.3 10.2 10
  167.4 7.81 7
  167.5 4.36 4
  167.6 1.23 1
  180.6 2.22 2
  180.7 3.32 3
  180.8 5.82 5
  180.9 9.68 9
  181.0 13.75 13
  181.1 16.55 16
  181.2 17.29 17
  181.3 15.92 15
  181.4 12.73 12
  181.5 8.29 8
  181.6 3.77 3
  188.4 2.08 2
  188.5 3.45 3
  188.6 5.65 5
  188.7 9.59 9
  188.8 15.72 15
  188.9 22.94 22
  189.0 29.0 28
  189.1 31.9 31
  189.2 30.84 30
  189.3 25.99 25
  189.4 18.25 18
  189.5 9.59 9
  189.6 2.69 2
  218.8 2.3 2
  218.9 3.38 3
  219.0 4.65 4
  219.1 5.77 5
  219.2 6.28 6
  219.3 5.89 5
  219.4 4.64 4
  219.5 2.89 2
  236.5 1.82 1
  236.6 3.49 3
  236.7 5.8 5
  236.8 9.93 9
  236.9 17.3 17
  237.0 27.02 26
  237.1 35.36 35
  237.2 38.87 38
  237.3 37.15 37
  237.4 31.49 31
  237.5 22.77 22
  237.6 12.36 12
  237.7 3.46 3
  380.8 2.07 2
  380.9 3.78 3
  381.0 5.71 5
  381.1 7.09 7
  381.2 7.53 7
  381.3 7.06 7
  381.4 5.76 5
  381.5 3.72 3
  381.6 1.53 1
  398.3 0.59 0
  398.4 2.13 2
  398.5 5.08 5
  398.6 9.54 9
  398.7 16.48 16
  398.8 27.97 27
  398.9 44.96 44
  399.0 65.27 65
  399.1 84.43 84
  399.2 97.66 97
  399.3 100.0 99
  399.4 87.19 87
  399.5 60.44 60
  399.6 29.4 29
  399.7 6.41 6
  399.8 0.0 0
//