MassBank Record: MSBNK-RIKEN-PR310415
ACCESSION: MSBNK-RIKEN-PR310415
RECORD_TITLE: trans-pterostilbene; 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: Annotation level-1
CH$NAME: trans-pterostilbene
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C16H16O3
CH$EXACT_MASS: 256.301
CH$SMILES: COC1=CC(C=CC2=CC=C(O)C=C2)=CC(OC)=C1
CH$IUPAC: InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3
CH$LINK: INCHIKEY
VLEUZFDZJKSGMX-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.02
AC$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$FOCUSED_ION: PRECURSOR_M/Z 257.11722
PK$SPLASH: splash10-0a4i-0690000000-96254c00812add8142bd
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
55.01664 36.0 3
67.05598 18.0 2
77.0378 27.0 2
79.01775 18.0 2
79.05112 17.0 2
80.85509 17.0 2
91.05288 171.0 15
91.05876 29.0 3
92.05598 23.0 2
93.03165 21.0 2
94.03742 17.0 2
97.06157 25.0 2
103.04877 18.0 2
103.05611 78.0 7
105.06927 535.0 47
105.37081 17.0 2
106.03622 21.0 2
106.07652 45.0 4
107.04025 28.0 2
107.05087 121.0 11
108.05006 24.0 2
108.05508 33.0 3
109.04672 20.0 2
109.06544 51.0 5
111.04496 146.0 13
111.47727 26.0 2
112.04948 18.0 2
112.05375 26.0 2
113.04431 19.0 2
113.05906 37.0 3
115.05464 42.0 4
115.82171 31.0 3
118.03909 32.0 3
118.96339 20.0 2
119.0372 27.0 2
119.04734 299.0 26
119.05745 20.0 2
119.07975 20.0 2
120.04994 54.0 5
120.05733 51.0 5
120.06512 26.0 2
121.01727 18.0 2
121.03049 142.0 13
121.06509 306.0 27
122.06391 16.0 1
122.07041 29.0 3
123.05046 18.0 2
124.04973 36.0 3
125.05856 36.0 3
127.05348 48.0 4
128.06038 52.0 5
129.06334 28.0 2
129.07121 35.0 3
132.05826 17.0 2
133.0235 18.0 2
133.0322 25.0 2
133.06415 1017.0 90
134.03865 17.0 2
134.06458 17.0 2
134.07405 22.0 2
135.03271 50.0 4
135.04239 101.0 9
135.07808 61.0 5
135.08282 189.0 17
137.05466 95.0 8
137.06203 167.0 15
138.06219 84.0 7
139.06458 27.0 2
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146.02943 24.0 2
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152.0553 28.0 2
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153.06789 266.0 24
154.05769 26.0 2
154.07552 142.0 13
154.08493 36.0 3
155.04659 23.0 2
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156.08226 18.0 2
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158.06589 21.0 2
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175.07019 21.0 2
176.058 25.0 2
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177.063 17.0 2
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178.08124 42.0 4
179.08377 172.0 15
179.09384 58.0 5
179.23151 22.0 2
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181.01115 17.0 2
181.0291 20.0 2
181.06563 822.0 73
182.05167 39.0 3
182.06735 249.0 22
182.07597 199.0 18
183.03772 21.0 2
183.05956 17.0 2
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183.08698 84.0 7
184.05386 24.0 2
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187.07733 74.0 7
188.07143 17.0 2
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194.05081 25.0 2
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194.08447 33.0 3
195.07253 23.0 2
195.08342 74.0 7
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196.06403 30.0 3
196.08279 17.0 2
197.0591 147.0 13
197.08727 29.0 3
197.0981 148.0 13
198.06497 37.0 3
198.09801 62.0 5
198.10785 18.0 2
199.07372 246.0 22
200.08224 70.0 6
201.08569 52.0 5
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206.06725 18.0 2
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211.08301 190.0 17
212.07518 63.0 6
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214.0862 20.0 2
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225.08293 194.0 17
225.09404 291.0 26
226.09766 339.0 30
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257.1568 33.0 3
257.16577 89.0 8
//