MassBank Record: MSBNK-RIKEN_NPDepo-NGA00055
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00055
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0910000000-fdbef814e75f436f2b7c
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
94.7 2.73 2
94.8 4.39 4
94.9 6.33 6
95.0 7.75 7
95.1 8.11 8
95.2 7.53 7
95.3 6.26 6
95.4 4.37 4
95.5 2.17 2
108.5 2.38 2
108.6 3.73 3
108.7 6.03 6
108.8 10.05 10
108.9 15.33 15
109.0 19.94 19
109.1 22.08 22
109.2 21.57 21
109.3 19.01 18
109.4 14.54 14
109.5 8.53 8
109.6 2.86 2
120.7 2.74 2
120.8 4.75 4
120.9 7.02 7
121.0 8.51 8
121.1 8.99 8
121.2 8.95 8
121.3 8.5 8
121.4 7.05 7
121.5 4.43 4
121.6 1.62 1
122.7 1.97 1
122.8 3.49 3
122.9 5.63 5
123.0 7.67 7
123.1 8.75 8
123.2 8.6 8
123.3 7.42 7
123.4 5.47 5
123.5 3.09 3
134.6 1.73 1
134.7 3.19 3
134.8 5.56 5
134.9 8.29 8
135.0 10.27 10
135.1 10.71 10
135.2 9.73 9
135.3 7.96 7
135.4 5.74 5
135.5 3.24 3
148.6 1.93 1
148.7 3.41 3
148.8 5.92 5
148.9 8.61 8
149.0 10.38 10
149.1 10.8 10
149.2 10.12 10
149.3 8.61 8
149.4 6.29 6
149.5 3.51 3
162.2 2.19 2
162.3 4.06 4
162.4 6.7 6
162.5 11.11 11
162.6 20.25 20
162.7 37.0 36
162.8 59.81 59
162.9 81.79 81
163.0 95.85 95
163.1 100.0 99
163.2 95.51 95
163.3 82.04 81
163.4 58.95 58
163.5 31.14 31
163.6 8.56 8
163.7 0.0 0
166.8 2.17 2
166.9 3.4 3
167.0 4.61 4
167.1 5.43 5
167.2 5.59 5
167.3 4.98 4
167.4 3.67 3
176.7 2.42 2
176.8 4.23 4
176.9 6.85 6
177.0 9.6 9
177.1 11.69 11
177.2 12.79 12
177.3 12.76 12
177.4 11.18 11
177.5 7.9 7
177.6 3.87 3
180.6 1.55 1
180.7 3.06 3
180.8 5.59 5
180.9 8.64 8
181.0 11.2 11
181.1 12.51 12
181.2 12.35 12
181.3 10.72 10
181.4 7.75 7
181.5 4.18 4
188.5 2.6 2
188.6 3.86 3
188.7 6.12 6
188.8 9.98 9
188.9 14.97 14
189.0 19.31 19
189.1 21.19 21
189.2 19.92 19
189.3 16.02 16
189.4 10.56 10
189.5 5.01 5
189.6 1.08 1
194.5 1.51 1
194.6 2.52 2
194.7 4.66 4
194.8 8.33 8
194.9 12.7 12
195.0 16.17 16
195.1 17.84 17
195.2 17.9 17
195.3 16.5 16
195.4 13.2 13
195.5 8.2 8
195.6 3.17 3
200.8 2.37 2
200.9 3.98 3
201.0 5.61 5
201.1 6.58 6
201.2 6.7 6
201.3 6.19 6
201.4 5.18 5
201.5 3.61 3
218.7 2.44 2
218.8 4.05 4
218.9 7.04 7
219.0 10.74 10
219.1 13.44 13
219.2 13.92 13
219.3 12.34 12
219.4 9.48 9
219.5 5.98 5
219.6 2.59 2
250.7 2.04 2
250.8 4.06 4
250.9 7.14 7
251.0 10.59 10
251.1 13.34 13
251.2 14.63 14
251.3 14.22 14
251.4 12.07 12
251.5 8.42 8
251.6 4.2 4
//
system version 2.2.8-SNAPSHOT