MassBank Record: MSBNK-RIKEN_NPDepo-NGA00054
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00054
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0920000000-18d26316efc2cde0ba58
PK$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
//
system version 2.2.8-SNAPSHOT