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MassBank Record: PR308297

trans-piceid; LC-ESI-QTOF; MS2

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

ACCESSION: PR308297
RECORD_TITLE: trans-piceid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 435.12967055183

PK$SPLASH: splash10-002o-0920000000-31b81dcb266f14ad4a48
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  71.01125 21.0 21
  76.15221 23.0 23
  96.02022 29.0 29
  115.05669 26.0 26
  119.04795 21.0 21
  120.05132 21.0 21
  129.07042 24.0 24
  141.06566 44.0 44
  142.07181 21.0 21
  143.04915 875.0 874
  144.05516 135.0 135
  144.06738 24.0 24
  145.02173 25.0 25
  156.05101 21.0 21
  157.06354 91.0 91
  159.07883 155.0 155
  159.08856 37.0 37
  160.09142 25.0 25
  167.04561 23.0 23
  167.05339 30.0 30
  168.05069 32.0 32
  168.06458 25.0 25
  168.59523 23.0 23
  180.05301 75.0 75
  181.06583 223.0 223
  182.07201 78.0 78
  183.0714 53.0 53
  183.07877 107.0 107
  184.04941 55.0 55
  184.0834 30.0 30
  185.06001 1000.0 999
  186.05974 69.0 69
  187.0685 26.0 26
  209.05449 26.0 26
  225.05101 67.0 67
  226.06252 24.0 24
  227.06865 521.0 520
  227.09714 41.0 41
  228.05945 29.0 29
  228.07022 24.0 24
  228.07994 29.0 29
  229.06842 21.0 21
  246.05315 50.0 50
//

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