MassBank Record: NGA00054



 Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00054
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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-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 //