MassBank Record: MSBNK-RIKEN_NPDepo-NGA03344
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03344
RECORD_TITLE: 3',4',6-Trimethoxyflavanone; 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, Pyrans
CH$NAME: 3',4',6-Trimethoxyflavanone
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C18H18O5
CH$EXACT_MASS: 314.3412
CH$SMILES: COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2
CH$IUPAC: InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3
CH$LINK: INCHIKEY
KYRMOZFTJMQBFZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2922801
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: splash10-0f6x-0900000000-32fbba28f970a438695d
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
94.6 2.19 2
94.7 3.57 3
94.8 5.35 5
94.9 7.2 7
95.0 8.46 8
95.1 8.67 8
95.2 7.96 7
95.3 6.62 6
95.4 4.74 4
95.5 2.56 2
122.5 2.23 2
122.6 3.73 3
122.7 5.91 5
122.8 8.97 8
122.9 12.29 12
123.0 14.63 14
123.1 15.32 15
123.2 14.52 14
123.3 12.37 12
123.4 8.83 8
123.5 4.59 4
123.6 1.22 1
147.6 2.85 2
147.7 4.42 4
147.8 6.55 6
147.9 8.64 8
148.0 9.95 9
148.1 10.18 10
148.2 9.44 9
148.3 7.87 7
148.4 5.58 5
148.5 3.12 3
150.2 0.83 0
150.3 2.21 2
150.4 6.14 6
150.5 13.36 13
150.6 24.01 23
150.7 38.14 38
150.8 55.06 55
150.9 71.89 71
151.0 84.08 83
151.1 88.08 87
151.2 82.69 82
151.3 68.09 68
151.4 46.22 46
151.5 22.76 22
151.6 5.33 5
151.7 0.0 0
162.4 2.45 2
162.5 4.19 4
162.6 7.32 7
162.7 12.28 12
162.8 19.34 19
162.9 27.63 27
163.0 34.92 34
163.1 39.01 38
163.2 39.07 39
163.3 35.03 34
163.4 26.75 26
163.5 15.53 15
163.6 5.16 5
163.7 0.01 0
175.7 2.35 2
175.8 3.81 3
175.9 5.43 5
176.0 6.58 6
176.1 6.86 6
176.2 6.34 6
176.3 5.38 5
176.4 4.35 4
176.5 3.67 3
176.6 3.87 3
176.7 5.4 5
176.8 8.23 8
176.9 11.59 11
177.0 14.29 14
177.1 15.58 15
177.2 15.39 15
177.3 13.86 13
177.4 10.85 10
177.5 6.62 6
177.6 2.49 2
190.3 0.86 0
190.4 3.13 3
190.5 8.17 8
190.6 17.22 17
190.7 31.28 31
190.8 50.25 50
190.9 71.49 71
191.0 89.78 89
191.1 100.0 99
191.2 99.46 99
191.3 87.33 87
191.4 64.48 64
191.5 36.13 36
191.6 11.8 11
191.7 0.3 0
//
system version 2.2.6-SNAPSHOT