MassBank Record: MSBNK-RIKEN-PR308718
ACCESSION: MSBNK-RIKEN-PR308718
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.01
AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.10267
PK$SPLASH: splash10-0a4i-0290000000-017fcda40a2fcaccb09c
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
107.44619 20.0 6
117.03654 18.0 6
117.4306 20.0 6
153.07417 31.0 10
165.07449 36.0 11
167.0419 38.0 12
167.05345 23.0 7
168.05627 32.0 10
168.06424 20.0 6
169.05762 27.0 8
169.06816 98.0 30
169.61214 20.0 6
170.06259 18.0 6
179.04523 18.0 6
180.05794 42.0 13
181.06624 69.0 21
182.07268 18.0 6
184.05299 18.0 6
184.08284 22.0 7
185.04974 20.0 6
191.15578 25.0 8
193.06851 18.0 6
195.04678 78.0 24
196.05228 27.0 8
197.05937 582.0 181
197.07446 21.0 7
198.06064 111.0 34
199.06757 25.0 8
209.06226 20.0 6
210.05595 20.0 6
210.06778 48.0 15
211.07733 38.0 12
212.07887 18.0 6
214.34302 27.0 8
224.03581 17.0 5
224.04752 156.0 48
225.04031 26.0 8
225.04871 39.0 12
225.05745 41.0 13
226.05574 20.0 6
233.36438 25.0 8
239.06844 596.0 185
240.07664 1204.0 374
241.08043 180.0 56
242.09457 18.0 6
254.04347 18.0 6
255.10123 3218.0 999
255.123 20.0 6
//