MassBank Record: MSBNK-RIKEN_NPDepo-NGA00351
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00351
RECORD_TITLE: Tavicone; 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
CH$NAME: Tavicone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C23H26O4
CH$EXACT_MASS: 366.4613
CH$SMILES: CC1=CCC2C(C)(C)C(=O)CC2(C)C1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C23H26O4/c1-14-5-9-19-22(2,3)20(24)12-23(19,4)17(14)13-26-16-8-6-15-7-10-21(25)27-18(15)11-16/h5-8,10-11,17,19H,9,12-13H2,1-4H3
CH$LINK: CAS
27273-09-2
CH$LINK: INCHIKEY
BUPDBEMKWPDILI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3694933
AC$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$SPLASH: splash10-03dr-0902000000-796f4ed45bf5dbbb920c
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
120.6 1.98 1
120.7 3.82 3
120.8 5.74 5
120.9 6.95 6
121.0 7.4 7
121.1 7.55 7
121.2 7.47 7
121.3 6.62 6
121.4 4.69 4
121.5 2.28 2
132.6 1.05 1
132.7 2.5 2
132.8 4.62 4
132.9 6.54 6
133.0 7.27 7
133.1 6.79 6
133.2 5.96 5
133.3 5.26 5
133.4 4.23 4
133.5 2.56 2
144.5 1.28 1
144.6 2.61 2
144.7 4.93 4
144.8 7.84 7
144.9 10.67 10
145.0 13.12 13
145.1 15.23 15
145.2 16.53 16
145.3 15.86 15
145.4 12.43 12
145.5 7.16 7
145.6 2.44 2
146.6 2.28 2
146.7 3.95 3
146.8 6.99 6
146.9 10.8 10
147.0 13.77 13
147.1 14.83 14
147.2 14.19 14
147.3 12.21 12
147.4 8.75 8
147.5 4.38 4
158.7 1.25 1
158.8 2.86 2
158.9 4.61 4
159.0 5.66 5
159.1 5.75 5
159.2 5.26 5
159.3 4.41 4
159.4 3.04 3
162.1 0.9 0
162.2 2.49 2
162.3 4.76 4
162.4 7.24 7
162.5 10.75 10
162.6 18.5 18
162.7 34.7 34
162.8 59.15 59
162.9 83.76 83
163.0 98.35 98
163.1 100.0 99
163.2 92.72 92
163.3 78.46 78
163.4 55.84 55
163.5 28.38 28
163.6 6.44 6
163.7 0.0 0
174.6 1.24 1
174.7 2.79 2
174.8 4.7 4
174.9 6.26 6
175.0 7.01 7
175.1 6.77 6
175.2 5.51 5
175.3 3.51 3
186.3 1.38 1
186.4 3.27 3
186.5 5.75 5
186.6 9.06 9
186.7 15.82 15
186.8 28.65 28
186.9 45.97 45
187.0 61.35 61
187.1 69.14 69
187.2 69.08 69
187.3 63.65 63
187.4 53.03 52
187.5 36.56 36
187.6 17.99 17
187.7 4.6 4
366.4 2.49 2
366.5 4.08 4
366.6 6.01 6
366.7 9.71 9
366.8 17.53 17
366.9 29.9 29
367.0 43.62 43
367.1 53.92 53
367.2 57.92 57
367.3 55.14 55
367.4 45.62 45
367.5 30.42 30
367.6 13.81 13
367.7 1.9 1
//
system version 2.2.6-SNAPSHOT