MassBank Record: MSBNK-RIKEN-PR304195
ACCESSION: MSBNK-RIKEN-PR304195
RECORD_TITLE: Triacetyl resveratrol; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Triacetyl resveratrol
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C20H18O6
CH$EXACT_MASS: 354.358
CH$SMILES: CC(=O)OC1=CC=C(\C=C\C2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1
CH$IUPAC: InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4+
CH$LINK: INCHIKEY
PDAYUJSOJIMKIS-SNAWJCMRSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.4558
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1176148
PK$SPLASH: splash10-0a4i-1900000000-056a9ed54762cf19ed80
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
77.03438 11.0 11
77.03809 31.0 31
77.04477 8.0 8
79.0513 8.0 8
79.05581 18.0 18
80.98869 8.0 8
83.05546 6.0 6
90.99656 6.0 6
91.05118 110.0 110
91.05546 230.0 230
92.05991 20.0 20
93.03134 17.0 17
93.06544 8.0 8
95.04684 10.0 10
103.05392 13.0 13
107.02596 18.0 18
107.03149 5.0 5
107.04922 1000.0 999
108.05119 55.0 55
109.02618 11.0 11
110.03184 9.0 9
110.03905 7.0 7
111.04354 20.0 20
115.05422 33.0 33
117.07076 5.0 5
119.03168 5.0 5
119.04885 127.0 127
120.056 134.0 134
121.02708 36.0 36
121.05996 18.0 18
122.02749 6.0 6
123.04345 38.0 38
124.04532 7.0 7
127.05222 26.0 26
128.06374 15.0 15
129.06934 22.0 22
131.04779 6.0 6
132.0587 7.0 7
133.03369 6.0 6
134.03333 6.0 6
135.04243 185.0 185
136.0508 113.0 113
139.05589 7.0 7
141.06651 43.0 43
141.07234 33.0 33
142.0759 6.0 6
144.05141 6.0 6
144.05988 12.0 12
145.06825 17.0 17
146.06509 7.0 7
150.36967 6.0 6
151.05127 7.0 7
152.06104 18.0 18
153.06934 68.0 68
153.07877 9.0 9
154.0687 13.0 13
154.07425 34.0 34
155.0815 68.0 68
155.09059 22.0 22
156.08127 6.0 6
157.06244 31.0 31
158.07367 11.0 11
161.05731 9.0 9
164.04909 8.0 8
165.04373 14.0 14
165.06918 324.0 324
166.05203 12.0 12
166.0726 73.0 73
167.07516 8.0 8
168.03285 6.0 6
168.05211 17.0 17
168.06236 13.0 13
169.06587 17.0 17
172.08534 6.0 6
173.05939 22.0 22
181.0652 53.0 53
182.06851 7.0 7
182.07695 15.0 15
183.07874 49.0 49
183.0903 11.0 11
184.07811 7.0 7
184.08743 7.0 7
186.07233 10.0 10
193.05362 6.0 6
193.06781 29.0 29
194.07254 16.0 16
199.07425 12.0 12
209.05798 8.0 8
209.06566 6.0 6
210.06398 25.0 25
211.06299 16.0 16
211.07623 25.0 25
212.07257 13.0 13
212.08078 9.0 9
212.09254 6.0 6
214.05978 10.0 10
225.08589 5.0 5
227.06578 15.0 15
228.06995 9.0 9
228.08266 7.0 7
229.08772 15.0 15
261.41342 6.0 6
//