ACCESSION: MSBNK-RIKEN_NPDepo-NGA00055
RECORD_TITLE: Methyl galbanate; 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$NAME: Methyl galbanate
CH$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$SPLASH: splash10-03di-0910000000-fdbef814e75f436f2b7c
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  94.7 2.73 2
  94.8 4.39 4
  94.9 6.33 6
  95.0 7.75 7
  95.1 8.11 8
  95.2 7.53 7
  95.3 6.26 6
  95.4 4.37 4
  95.5 2.17 2
  108.5 2.38 2
  108.6 3.73 3
  108.7 6.03 6
  108.8 10.05 10
  108.9 15.33 15
  109.0 19.94 19
  109.1 22.08 22
  109.2 21.57 21
  109.3 19.01 18
  109.4 14.54 14
  109.5 8.53 8
  109.6 2.86 2
  120.7 2.74 2
  120.8 4.75 4
  120.9 7.02 7
  121.0 8.51 8
  121.1 8.99 8
  121.2 8.95 8
  121.3 8.5 8
  121.4 7.05 7
  121.5 4.43 4
  121.6 1.62 1
  122.7 1.97 1
  122.8 3.49 3
  122.9 5.63 5
  123.0 7.67 7
  123.1 8.75 8
  123.2 8.6 8
  123.3 7.42 7
  123.4 5.47 5
  123.5 3.09 3
  134.6 1.73 1
  134.7 3.19 3
  134.8 5.56 5
  134.9 8.29 8
  135.0 10.27 10
  135.1 10.71 10
  135.2 9.73 9
  135.3 7.96 7
  135.4 5.74 5
  135.5 3.24 3
  148.6 1.93 1
  148.7 3.41 3
  148.8 5.92 5
  148.9 8.61 8
  149.0 10.38 10
  149.1 10.8 10
  149.2 10.12 10
  149.3 8.61 8
  149.4 6.29 6
  149.5 3.51 3
  162.2 2.19 2
  162.3 4.06 4
  162.4 6.7 6
  162.5 11.11 11
  162.6 20.25 20
  162.7 37.0 36
  162.8 59.81 59
  162.9 81.79 81
  163.0 95.85 95
  163.1 100.0 99
  163.2 95.51 95
  163.3 82.04 81
  163.4 58.95 58
  163.5 31.14 31
  163.6 8.56 8
  163.7 0.0 0
  166.8 2.17 2
  166.9 3.4 3
  167.0 4.61 4
  167.1 5.43 5
  167.2 5.59 5
  167.3 4.98 4
  167.4 3.67 3
  176.7 2.42 2
  176.8 4.23 4
  176.9 6.85 6
  177.0 9.6 9
  177.1 11.69 11
  177.2 12.79 12
  177.3 12.76 12
  177.4 11.18 11
  177.5 7.9 7
  177.6 3.87 3
  180.6 1.55 1
  180.7 3.06 3
  180.8 5.59 5
  180.9 8.64 8
  181.0 11.2 11
  181.1 12.51 12
  181.2 12.35 12
  181.3 10.72 10
  181.4 7.75 7
  181.5 4.18 4
  188.5 2.6 2
  188.6 3.86 3
  188.7 6.12 6
  188.8 9.98 9
  188.9 14.97 14
  189.0 19.31 19
  189.1 21.19 21
  189.2 19.92 19
  189.3 16.02 16
  189.4 10.56 10
  189.5 5.01 5
  189.6 1.08 1
  194.5 1.51 1
  194.6 2.52 2
  194.7 4.66 4
  194.8 8.33 8
  194.9 12.7 12
  195.0 16.17 16
  195.1 17.84 17
  195.2 17.9 17
  195.3 16.5 16
  195.4 13.2 13
  195.5 8.2 8
  195.6 3.17 3
  200.8 2.37 2
  200.9 3.98 3
  201.0 5.61 5
  201.1 6.58 6
  201.2 6.7 6
  201.3 6.19 6
  201.4 5.18 5
  201.5 3.61 3
  218.7 2.44 2
  218.8 4.05 4
  218.9 7.04 7
  219.0 10.74 10
  219.1 13.44 13
  219.2 13.92 13
  219.3 12.34 12
  219.4 9.48 9
  219.5 5.98 5
  219.6 2.59 2
  250.7 2.04 2
  250.8 4.06 4
  250.9 7.14 7
  251.0 10.59 10
  251.1 13.34 13
  251.2 14.63 14
  251.3 14.22 14
  251.4 12.07 12
  251.5 8.42 8
  251.6 4.2 4
//