MassBank Record: MSBNK-RIKEN-PR308325
ACCESSION: MSBNK-RIKEN-PR308325
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: registered in RIKEN PlaSMA
CH$NAME: trans-pterostilbene
CH$COMPOUND_CLASS: Stilbenes
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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 8.007517
AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.10266794783
PK$SPLASH: splash10-0002-0930000000-11b13255d64b32e32642
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
85.95531 5.0 5
91.01857 5.0 5
141.0676 11.0 11
143.05432 19.0 19
151.05244 11.0 11
152.05644 9.0 9
152.0647 5.0 5
153.06943 18.0 18
157.06398 38.0 38
157.07129 7.0 7
158.03799 5.0 5
158.07072 9.0 9
167.04407 8.0 8
167.0504 11.0 11
169.05867 83.0 83
169.0649 203.0 203
170.06699 22.0 22
171.04346 9.0 9
179.0446 25.0 25
179.05347 30.0 30
180.05197 31.0 31
180.0609 21.0 21
180.17744 5.0 5
181.06369 60.0 60
181.06946 20.0 20
182.03328 8.0 8
182.04355 6.0 6
183.03842 18.0 18
183.04649 11.0 11
194.07008 6.0 6
195.04326 64.0 64
195.08037 38.0 38
196.04321 18.0 18
196.05374 81.0 81
197.05875 1000.0 999
198.06407 127.0 127
199.06401 5.0 5
199.07106 12.0 12
209.05461 29.0 29
209.06856 32.0 32
210.061 14.0 14
210.07309 20.0 20
211.06844 25.0 25
211.07671 26.0 26
212.07562 16.0 16
215.99585 5.0 5
224.04825 216.0 216
225.05042 61.0 61
225.06261 16.0 16
226.06033 22.0 22
226.06848 7.0 7
239.07053 263.0 263
240.07195 86.0 86
240.08131 67.0 67
241.08052 6.0 6
//