ACCESSION: MSBNK-RIKEN_NPDepo-NGA00053
RECORD_TITLE: Methyl galbanate; 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$NAME: Methyl galbanate
CH$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$SPLASH: splash10-0w29-0950200000-35b4bdc83cc5d30ea7ee
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  108.5 1.84 1
  108.6 2.89 2
  108.7 4.83 4
  108.8 8.15 8
  108.9 12.78 12
  109.0 17.38 17
  109.1 19.83 19
  109.2 18.91 18
  109.3 15.22 15
  109.4 10.25 10
  109.5 5.34 5
  109.6 1.58 1
  162.2 1.46 1
  162.3 2.68 2
  162.4 4.62 4
  162.5 7.74 7
  162.6 14.19 14
  162.7 26.88 26
  162.8 45.65 45
  162.9 65.16 65
  163.0 78.3 78
  163.1 81.59 81
  163.2 75.59 75
  163.3 61.57 61
  163.4 41.26 41
  163.5 19.63 19
  163.6 3.81 3
  166.6 2.17 2
  166.7 3.56 3
  166.8 5.49 5
  166.9 7.63 7
  167.0 9.51 9
  167.1 10.68 10
  167.2 10.79 10
  167.3 9.59 9
  167.4 7.06 7
  167.5 3.81 3
  176.9 2.66 2
  177.0 4.01 4
  177.1 5.17 5
  177.2 5.75 5
  177.3 5.63 5
  177.4 4.73 4
  177.5 3.14 3
  180.6 1.68 1
  180.7 3.6 3
  180.8 7.29 7
  180.9 12.08 12
  181.0 16.58 16
  181.1 19.9 19
  181.2 21.73 21
  181.3 21.31 21
  181.4 17.56 17
  181.5 10.93 10
  181.6 4.08 4
  188.5 2.08 2
  188.6 3.64 3
  188.7 6.42 6
  188.8 10.51 10
  188.9 15.14 15
  189.0 18.99 18
  189.1 20.92 20
  189.2 20.08 20
  189.3 16.02 16
  189.4 9.6 9
  189.5 3.35 3
  194.5 2.01 2
  194.6 2.92 2
  194.7 5.31 5
  194.8 10.39 10
  194.9 17.58 17
  195.0 24.47 24
  195.1 28.75 28
  195.2 29.42 29
  195.3 26.36 26
  195.4 19.95 19
  195.5 11.74 11
  195.6 4.45 4
  218.6 1.92 1
  218.7 3.38 3
  218.8 6.37 6
  218.9 10.65 10
  219.0 14.77 14
  219.1 17.14 17
  219.2 17.27 17
  219.3 15.56 15
  219.4 12.42 12
  219.5 8.14 8
  219.6 3.68 3
  250.3 1.13 1
  250.4 2.67 2
  250.5 5.96 5
  250.6 10.26 10
  250.7 15.79 15
  250.8 25.7 25
  250.9 43.24 43
  251.0 66.35 66
  251.1 87.62 87
  251.2 99.96 99
  251.3 100.0 99
  251.4 86.64 86
  251.5 61.38 61
  251.6 31.49 31
  251.7 7.95 7
  251.8 0.0 0
  380.9 2.37 2
  381.0 3.56 3
  381.1 4.7 4
  381.2 5.35 5
  381.3 5.19 5
  381.4 4.17 4
  381.5 2.66 2
  412.4 1.75 1
  412.5 3.0 2
  412.6 4.65 4
  412.7 7.59 7
  412.8 13.46 13
  412.9 23.47 23
  413.0 36.68 36
  413.1 49.67 49
  413.2 58.31 58
  413.3 59.72 59
  413.4 52.66 52
  413.5 38.1 38
  413.6 20.34 20
  413.7 5.79 5
  413.8 0.0 0
//