MassBank Record: NGA00056



 Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00056
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: splash10-03di-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 //