MassBank MassBank Search Contents Download

MassBank Record: PR306784

Delphinidin; LC-ESI-QTOF; MS2

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

ACCESSION: PR306784
RECORD_TITLE: Delphinidin; 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$NAME: Delphinidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C15H11O7+
CH$EXACT_MASS: 303.246
CH$SMILES: OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
CH$LINK: INCHIKEY JKHRCGUTYDNCLE-UHFFFAOYSA-O

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 5.3731
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 301.03482761576

PK$SPLASH: splash10-0udi-0915000000-f6d230bc365de4ebfc2e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.00204 21.0 21
  83.01376 76.0 76
  95.00617 21.0 21
  107.00906 54.0 54
  107.01729 113.0 113
  109.02561 26.0 26
  120.01846 21.0 21
  121.02803 201.0 201
  126.26498 21.0 21
  133.02872 20.0 20
  134.03059 16.0 16
  144.05591 21.0 21
  147.04021 33.0 33
  151.0018 750.0 749
  152.00902 64.0 64
  169.06595 25.0 25
  173.02292 16.0 16
  173.05089 50.0 50
  175.04037 22.0 22
  178.05998 33.0 33
  178.99207 146.0 146
  179.00363 50.0 50
  179.99722 49.0 49
  183.04103 16.0 16
  188.05066 20.0 20
  201.03928 27.0 27
  205.04611 23.0 23
  211.03723 46.0 46
  227.03125 32.0 32
  229.04861 33.0 33
  230.04387 19.0 19
  243.03728 22.0 22
  257.03629 15.0 15
  260.02591 32.0 32
  271.02319 25.0 25
  273.02985 49.0 49
  300.01514 15.0 15
  300.03964 18.0 18
  301.03207 1000.0 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze