ACCESSION: MSBNK-RIKEN_NPDepo-NGA00056
RECORD_TITLE: Methyl galbanate; 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$NAME: Methyl galbanate
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₅H₃₂O₅
CH$EXACT_MASS: 412.5308
CH$SMILES: COC(=O)CC[C@H]1C(=C(C)C)CC[C@H](C)[C@]1(C)COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1
CH$LINK: CAS 53696-76-7
CH$LINK: INCHIKEY LWKZASDDSMSRFV-ADSMNUKGSA-N
CH$LINK: PUBCHEM CID:7075765

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$SPLASH: splash10-03di-0900000000-0d82e047b39d4d597b64
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  94.6 2.15 2
  94.7 3.95 3
  94.8 6.49 6
  94.9 8.93 8
  95.0 10.56 10
  95.1 11.21 11
  95.2 10.92 10
  95.3 9.47 9
  95.4 6.75 6
  95.5 3.45 3
  106.5 1.44 1
  106.6 2.77 2
  106.7 4.65 4
  106.8 7.01 7
  106.9 9.45 9
  107.0 11.29 11
  107.1 11.99 11
  107.2 11.33 11
  107.3 9.35 9
  107.4 6.3 6
  107.5 3.01 3
  108.5 2.0 1
  108.6 3.3 3
  108.7 5.72 5
  108.8 9.58 9
  108.9 14.37 14
  109.0 18.65 18
  109.1 20.83 20
  109.2 20.23 20
  109.3 17.24 17
  109.4 12.65 12
  109.5 7.41 7
  109.6 2.77 2
  120.5 2.28 2
  120.6 4.21 4
  120.7 7.51 7
  120.8 12.11 12
  120.9 16.92 16
  121.0 20.38 20
  121.1 21.66 21
  121.2 20.95 20
  121.3 18.47 18
  121.4 14.02 14
  121.5 8.14 8
  121.6 2.78 2
  122.7 2.28 2
  122.8 3.63 3
  122.9 5.33 5
  123.0 6.87 6
  123.1 7.71 7
  123.2 7.55 7
  123.3 6.42 6
  123.4 4.56 4
  123.5 2.48 2
  134.6 2.58 2
  134.7 4.0 3
  134.8 6.91 6
  134.9 10.96 10
  135.0 14.51 14
  135.1 16.11 16
  135.2 15.66 15
  135.3 13.75 13
  135.4 10.52 10
  135.5 6.22 6
  135.6 2.11 2
  148.6 1.96 1
  148.7 3.84 3
  148.8 6.13 6
  148.9 8.27 8
  149.0 9.76 9
  149.1 10.3 10
  149.2 9.86 9
  149.3 8.58 8
  149.4 6.52 6
  149.5 3.88 3
  162.1 0.74 0
  162.2 2.08 2
  162.3 4.34 4
  162.4 7.3 7
  162.5 11.63 11
  162.6 20.12 20
  162.7 35.94 35
  162.8 58.23 58
  162.9 80.56 80
  163.0 95.48 95
  163.1 100.0 99
  163.2 94.77 94
  163.3 79.98 79
  163.4 56.12 56
  163.5 28.72 28
  163.6 7.22 7
  163.7 0.0 0
  176.6 1.59 1
  176.7 2.75 2
  176.8 4.68 4
  176.9 7.26 7
  177.0 9.89 9
  177.1 11.89 11
  177.2 12.82 12
  177.3 12.47 12
  177.4 10.56 10
  177.5 7.18 7
  177.6 3.37 3
  188.6 2.85 2
  188.7 4.29 4
  188.8 6.84 6
  188.9 10.17 10
  189.0 13.11 13
  189.1 14.5 14
  189.2 13.85 13
  189.3 11.23 11
  189.4 7.28 7
  189.5 3.22 3
//