MassBank Record: NGA00053



 Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00053
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Methyl galbanate CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C25H32O5 CH$EXACT_MASS: 412.53079 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
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 //