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MassBank Record: MSBNK-RIKEN-PR306771

Delphinidin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR306771
RECORD_TITLE: Delphinidin; 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$NAME: Delphinidin
CH$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$SPLASH: splash10-0uk9-1910000000-9719c0b4c7ee35dc2dad
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.00543 114.0 114
  83.01376 108.0 108
  93.03517 161.0 161
  95.30489 51.0 51
  107.00892 332.0 332
  107.01684 37.0 37
  108.0202 81.0 81
  109.0281 51.0 51
  121.02744 679.0 678
  122.02712 46.0 46
  122.03513 46.0 46
  124.01205 92.0 92
  131.05502 55.0 55
  133.02713 59.0 59
  135.00049 53.0 53
  135.04309 37.0 37
  139.05368 97.0 97
  141.02989 37.0 37
  142.04567 79.0 79
  148.01271 51.0 51
  149.02141 40.0 40
  151.00237 1000.0 999
  152.00661 114.0 114
  159.04735 33.0 33
  160.0451 38.0 38
  164.00804 37.0 37
  164.01611 46.0 46
  173.02133 37.0 37
  178.99503 192.0 192
  183.04539 40.0 40
  189.02156 57.0 57
  198.03351 44.0 44
  199.04158 77.0 77
  200.05818 46.0 46
  201.05135 40.0 40
  211.03114 59.0 59
  213.01917 40.0 40
  214.02983 33.0 33
  226.01872 42.0 42
  226.03214 59.0 59
  227.03079 117.0 117
  231.99438 42.0 42
  240.03285 55.0 55
  240.04424 42.0 42
  255.02457 37.0 37
  271.02554 33.0 33
  273.02264 46.0 46
  284.0347 57.0 57
//

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