MassBank Record: MSBNK-RIKEN_NPDepo-NGA00352
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00352
RECORD_TITLE: Tavicone; 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
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$SPLASH: splash10-03di-0900000000-76a117e3962ade0f1d7b
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
118.6 1.61 1
118.7 3.17 3
118.8 5.43 5
118.9 7.39 7
119.0 8.23 8
119.1 8.23 8
119.2 7.91 7
119.3 6.9 6
119.4 4.68 4
119.5 1.94 1
120.5 1.69 1
120.6 2.68 2
120.7 5.21 5
120.8 9.79 9
120.9 15.1 15
121.0 18.47 18
121.1 18.43 18
121.2 16.03 16
121.3 13.11 13
121.4 10.01 9
121.5 6.27 6
121.6 2.52 2
132.7 2.53 2
132.8 3.78 3
132.9 5.37 5
133.0 7.14 7
133.1 8.66 8
133.2 9.2 9
133.3 8.06 8
133.4 5.33 5
133.5 2.27 2
144.5 2.66 2
144.6 4.53 4
144.7 7.86 7
144.8 12.87 12
144.9 18.07 18
145.0 20.99 20
145.1 20.71 20
145.2 18.55 18
145.3 15.69 15
145.4 11.77 11
145.5 6.74 6
145.6 2.19 2
146.6 1.48 1
146.7 3.44 3
146.8 6.74 6
146.9 10.33 10
147.0 12.59 12
147.1 12.6 12
147.2 10.69 10
147.3 7.75 7
147.4 4.62 4
147.5 1.99 1
158.7 1.38 1
158.8 3.05 3
158.9 5.53 5
159.0 7.46 7
159.1 7.59 7
159.2 6.14 6
159.3 4.38 4
159.4 2.89 2
162.1 1.62 1
162.2 2.73 2
162.3 4.12 4
162.4 6.91 6
162.5 12.93 12
162.6 23.85 23
162.7 40.32 40
162.8 60.93 60
162.9 81.11 81
163.0 95.15 95
163.1 100.0 99
163.2 95.24 95
163.3 79.94 79
163.4 54.44 54
163.5 25.6 25
163.6 4.56 4
172.9 1.8 1
173.0 3.5 3
173.1 4.85 4
173.2 4.94 4
173.3 3.71 3
186.5 1.1 1
186.6 2.12 2
186.7 4.68 4
186.8 9.21 9
186.9 14.61 14
187.0 18.66 18
187.1 20.11 20
187.2 19.53 19
187.3 17.7 17
187.4 14.36 14
187.5 9.46 9
187.6 4.5 4
//