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MassBank Record: MSBNK-RIKEN-PR308317

trans-piceid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR308317
RECORD_TITLE: trans-piceid; 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$NAME: trans-piceid
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C20H22O8
CH$EXACT_MASS: 390.388
CH$SMILES: OCC1OC(OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2
CH$LINK: INCHIKEY HSTZMXCBWJGKHG-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 4.042817
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 389.12419124783

PK$SPLASH: splash10-0006-0900000000-436f1e945b4d85ec5e0e
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  93.03387 25.0 25
  107.04279 13.0 13
  115.05345 51.0 51
  115.1572 12.0 12
  116.05753 11.0 11
  117.02918 74.0 74
  117.03625 40.0 40
  118.03532 11.0 11
  118.0399 22.0 22
  119.04874 42.0 42
  131.04634 12.0 12
  141.06721 26.0 26
  141.07465 12.0 12
  142.04408 11.0 11
  143.04813 1000.0 999
  144.04643 39.0 39
  144.05287 99.0 99
  145.02489 13.0 13
  145.04601 17.0 17
  145.05304 10.0 10
  146.03198 12.0 12
  157.06081 42.0 42
  157.0679 32.0 32
  159.03242 12.0 12
  159.08205 61.0 61
  159.09346 11.0 11
  167.05356 26.0 26
  170.07315 12.0 12
  180.05032 11.0 11
  180.05804 35.0 35
  181.0659 51.0 51
  182.03415 12.0 12
  182.07204 58.0 58
  183.03281 17.0 17
  183.04102 59.0 59
  183.05254 12.0 12
  183.06358 13.0 13
  183.07979 51.0 51
  184.05083 41.0 41
  184.06116 12.0 12
  185.0499 48.0 48
  185.05992 171.0 171
  186.06241 11.0 11
  187.0625 23.0 23
  196.0502 17.0 17
  199.07054 14.0 14
  212.05328 18.0 18
  225.05038 68.0 68
  227.06786 67.0 67
  228.06847 12.0 12
  259.29712 19.0 19
  320.38828 17.0 17
  389.13037 25.0 25
//

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