MassBank Record: MSBNK-RIKEN_NPDepo-NGA00056
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00056
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0900000000-0d82e047b39d4d597b64
PK$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
//
system version 2.2.8-SNAPSHOT