MassBank Record: MSBNK-RIKEN_NPDepo-NGA00053
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00053
RECORD_TITLE: Methyl galbanate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0w29-0950200000-35b4bdc83cc5d30ea7ee
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
108.5 1.84 1
108.6 2.89 2
108.7 4.83 4
108.8 8.15 8
108.9 12.78 12
109.0 17.38 17
109.1 19.83 19
109.2 18.91 18
109.3 15.22 15
109.4 10.25 10
109.5 5.34 5
109.6 1.58 1
162.2 1.46 1
162.3 2.68 2
162.4 4.62 4
162.5 7.74 7
162.6 14.19 14
162.7 26.88 26
162.8 45.65 45
162.9 65.16 65
163.0 78.3 78
163.1 81.59 81
163.2 75.59 75
163.3 61.57 61
163.4 41.26 41
163.5 19.63 19
163.6 3.81 3
166.6 2.17 2
166.7 3.56 3
166.8 5.49 5
166.9 7.63 7
167.0 9.51 9
167.1 10.68 10
167.2 10.79 10
167.3 9.59 9
167.4 7.06 7
167.5 3.81 3
176.9 2.66 2
177.0 4.01 4
177.1 5.17 5
177.2 5.75 5
177.3 5.63 5
177.4 4.73 4
177.5 3.14 3
180.6 1.68 1
180.7 3.6 3
180.8 7.29 7
180.9 12.08 12
181.0 16.58 16
181.1 19.9 19
181.2 21.73 21
181.3 21.31 21
181.4 17.56 17
181.5 10.93 10
181.6 4.08 4
188.5 2.08 2
188.6 3.64 3
188.7 6.42 6
188.8 10.51 10
188.9 15.14 15
189.0 18.99 18
189.1 20.92 20
189.2 20.08 20
189.3 16.02 16
189.4 9.6 9
189.5 3.35 3
194.5 2.01 2
194.6 2.92 2
194.7 5.31 5
194.8 10.39 10
194.9 17.58 17
195.0 24.47 24
195.1 28.75 28
195.2 29.42 29
195.3 26.36 26
195.4 19.95 19
195.5 11.74 11
195.6 4.45 4
218.6 1.92 1
218.7 3.38 3
218.8 6.37 6
218.9 10.65 10
219.0 14.77 14
219.1 17.14 17
219.2 17.27 17
219.3 15.56 15
219.4 12.42 12
219.5 8.14 8
219.6 3.68 3
250.3 1.13 1
250.4 2.67 2
250.5 5.96 5
250.6 10.26 10
250.7 15.79 15
250.8 25.7 25
250.9 43.24 43
251.0 66.35 66
251.1 87.62 87
251.2 99.96 99
251.3 100.0 99
251.4 86.64 86
251.5 61.38 61
251.6 31.49 31
251.7 7.95 7
251.8 0.0 0
380.9 2.37 2
381.0 3.56 3
381.1 4.7 4
381.2 5.35 5
381.3 5.19 5
381.4 4.17 4
381.5 2.66 2
412.4 1.75 1
412.5 3.0 2
412.6 4.65 4
412.7 7.59 7
412.8 13.46 13
412.9 23.47 23
413.0 36.68 36
413.1 49.67 49
413.2 58.31 58
413.3 59.72 59
413.4 52.66 52
413.5 38.1 38
413.6 20.34 20
413.7 5.79 5
413.8 0.0 0
//
system version 2.2.8-SNAPSHOT