ACCESSION: MSBNK-RIKEN_NPDepo-NGA00054
RECORD_TITLE: Methyl galbanate; 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$NAME: Methyl galbanate
CH$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$SPLASH: splash10-03di-0920000000-18d26316efc2cde0ba58
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  94.7 1.57 1
  94.8 2.96 2
  94.9 4.63 4
  95.0 6.0 5
  95.1 6.68 6
  95.2 6.54 6
  95.3 5.53 5
  95.4 3.78 3
  108.5 1.69 1
  108.6 3.44 3
  108.7 6.39 6
  108.8 10.48 10
  108.9 15.0 14
  109.0 18.7 18
  109.1 20.38 20
  109.2 19.7 19
  109.3 16.99 16
  109.4 12.72 12
  109.5 7.5 7
  109.6 2.7 2
  122.8 2.58 2
  122.9 3.87 3
  123.0 5.2 5
  123.1 5.96 5
  123.2 5.82 5
  123.3 4.88 4
  123.4 3.44 3
  134.7 1.79 1
  134.8 3.26 3
  134.9 4.79 4
  135.0 5.7 5
  135.1 5.7 5
  135.2 5.02 5
  135.3 3.93 3
  135.4 2.55 2
  148.7 2.13 2
  148.8 3.53 3
  148.9 5.32 5
  149.0 6.75 6
  149.1 7.33 7
  149.2 7.12 7
  149.3 6.24 6
  149.4 4.63 4
  149.5 2.53 2
  162.2 1.31 1
  162.3 3.44 3
  162.4 6.65 6
  162.5 10.64 10
  162.6 16.87 16
  162.7 29.01 28
  162.8 49.16 49
  162.9 73.34 73
  163.0 92.65 92
  163.1 100.0 99
  163.2 93.97 93
  163.3 76.59 76
  163.4 51.44 51
  163.5 25.05 25
  163.6 5.66 5
  163.7 0.0 0
  166.6 1.2 1
  166.7 2.83 2
  166.8 5.46 5
  166.9 8.53 8
  167.0 11.05 11
  167.1 12.27 12
  167.2 12.01 11
  167.3 10.4 10
  167.4 7.62 7
  167.5 4.22 4
  176.7 1.92 1
  176.8 3.54 3
  176.9 5.5 5
  177.0 7.26 7
  177.1 8.46 8
  177.2 9.0 8
  177.3 8.7 8
  177.4 7.29 7
  177.5 4.82 4
  177.6 2.09 2
  180.6 2.34 2
  180.7 4.02 4
  180.8 7.27 7
  180.9 11.78 11
  181.0 16.37 16
  181.1 19.59 19
  181.2 20.35 20
  181.3 18.09 18
  181.4 13.09 13
  181.5 6.94 6
  181.6 1.94 1
  188.5 2.01 2
  188.6 3.53 3
  188.7 6.7 6
  188.8 11.85 11
  188.9 17.7 17
  189.0 21.89 21
  189.1 22.88 22
  189.2 20.83 20
  189.3 16.57 16
  189.4 10.86 10
  189.5 4.97 4
  189.6 0.8 0
  194.5 1.7 1
  194.6 2.66 2
  194.7 4.84 4
  194.8 9.36 9
  194.9 16.01 15
  195.0 22.57 22
  195.1 26.58 26
  195.2 27.18 27
  195.3 24.77 24
  195.4 19.65 19
  195.5 12.41 12
  195.6 5.09 5
  195.7 0.55 0
  200.8 2.51 2
  200.9 4.12 4
  201.0 5.56 5
  201.1 6.27 6
  201.2 6.3 6
  201.3 6.02 6
  201.4 5.43 5
  201.5 4.22 4
  201.6 2.43 2
  218.6 1.95 1
  218.7 3.67 3
  218.8 6.69 6
  218.9 10.69 10
  219.0 14.6 14
  219.1 17.16 17
  219.2 17.56 17
  219.3 15.73 15
  219.4 12.07 12
  219.5 7.39 7
  219.6 3.01 3
  250.4 1.74 1
  250.5 3.11 3
  250.6 4.67 4
  250.7 7.4 7
  250.8 13.16 13
  250.9 22.6 22
  251.0 33.55 33
  251.1 42.49 42
  251.2 47.15 47
  251.3 46.94 46
  251.4 41.38 41
  251.5 30.4 30
  251.6 16.56 16
  251.7 4.85 4
//