ACCESSION: MSBNK-RIKEN-PR304275
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$SMILES: COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1
CH$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/b4-3+
CH$LINK: INCHIKEY VLEUZFDZJKSGMX-ONEGZZNKSA-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 8.020467
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 257.1172208

PK$SPLASH: splash10-0v00-0900000000-21ce051a6eae0d792353
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  51.02621 21.0 21
  68.99291 18.0 18
  75.02341 22.0 22
  77.03965 198.0 198
  78.04314 21.0 21
  78.04736 27.0 27
  79.05155 17.0 17
  89.03807 23.0 23
  90.00446 17.0 17
  91.04218 17.0 17
  91.05579 155.0 155
  92.02701 29.0 29
  93.02976 41.0 41
  94.04126 24.0 24
  98.04264 19.0 19
  102.03973 23.0 23
  103.0516 94.0 94
  103.88901 26.0 26
  105.03009 21.0 21
  105.06931 49.0 49
  105.07467 59.0 59
  107.03564 28.0 28
  107.05192 44.0 44
  108.05082 46.0 46
  114.0456 18.0 18
  115.05453 147.0 147
  118.03856 50.0 50
  118.0481 20.0 20
  119.05353 36.0 36
  120.06387 26.0 26
  121.02233 17.0 17
  121.0314 26.0 26
  121.06016 40.0 40
  121.06967 19.0 19
  127.04781 53.0 53
  127.05611 201.0 201
  128.04871 30.0 30
  128.0605 462.0 462
  128.07503 61.0 61
  129.05757 18.0 18
  129.06841 116.0 116
  131.05243 82.0 82
  133.0648 22.0 22
  134.03424 20.0 20
  139.0565 17.0 17
  140.06384 59.0 59
  140.96071 22.0 22
  141.07072 162.0 162
  142.03546 22.0 22
  142.07297 26.0 26
  143.08853 20.0 20
  144.05058 44.0 44
  144.05464 18.0 18
  144.09154 19.0 19
  145.05525 18.0 18
  150.04895 40.0 40
  151.00119 19.0 19
  151.04729 26.0 26
  151.05612 65.0 65
  152.04362 20.0 20
  152.06165 872.0 871
  152.09439 24.0 24
  153.06975 662.0 661
  153.07582 176.0 176
  153.82858 21.0 21
  154.06271 54.0 54
  154.07253 97.0 97
  154.08676 42.0 42
  155.07663 24.0 24
  155.08746 47.0 47
  156.05164 17.0 17
  156.05817 24.0 24
  156.08485 20.0 20
  157.06183 59.0 59
  158.06334 20.0 20
  163.04753 23.0 23
  163.05765 68.0 68
  164.05551 21.0 21
  164.06042 61.0 61
  164.06761 37.0 37
  165.04524 21.0 21
  165.05342 47.0 47
  165.07018 1000.0 999
  165.5343 26.0 26
  166.06401 21.0 21
  166.07669 60.0 60
  167.07895 37.0 37
  168.05316 45.0 45
  169.05479 17.0 17
  169.06729 18.0 18
  170.07051 92.0 92
  170.08322 37.0 37
  171.07864 103.0 103
  171.08604 59.0 59
  176.06064 65.0 65
  177.07863 32.0 32
  178.07544 101.0 101
  179.0777 20.0 20
  180.04855 36.0 36
  181.03577 38.0 38
  181.06506 760.0 759
  181.13133 21.0 21
  182.07005 107.0 107
  182.35626 18.0 18
  183.06854 21.0 21
  183.08466 28.0 28
  184.04053 59.0 59
  192.05489 19.0 19
  193.8732 18.0 18
  195.05234 21.0 21
  195.07928 59.0 59
  197.05516 34.0 34
  200.08865 17.0 17
  203.73495 39.0 39
  209.10025 17.0 17
  210.05125 21.0 21
  210.06911 24.0 24
  211.03717 33.0 33
  212.08173 17.0 17
  213.06052 21.0 21
  246.90619 31.0 31
  253.5484 27.0 27
  254.04898 20.0 20
//