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MassBank Record: PR308830

Cyanidin-3-O-alpha-arabinoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR308830
RECORD_TITLE: Cyanidin-3-O-alpha-arabinoside; 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: Annotation level-1

CH$NAME: Cyanidin-3-O-alpha-arabinoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C20H19O10+
CH$EXACT_MASS: 419.362
CH$SMILES: OC1COC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1
CH$LINK: INCHIKEY KUCVMQMKRICXJC-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.03
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 417.08217

PK$SPLASH: splash10-001i-0190000000-544293d170fa7c7a5067
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  94.77128 33.0 39
  108.01965 33.0 39
  125.02702 20.0 24
  143.05257 29.0 34
  147.03865 23.0 27
  171.40884 20.0 24
  182.03844 25.0 30
  184.04501 21.0 25
  186.04826 18.0 21
  196.0471 33.0 39
  200.0704 37.0 44
  211.03537 24.0 28
  211.04463 20.0 24
  212.03757 28.0 33
  212.05435 30.0 36
  213.04044 24.0 28
  227.02846 46.0 55
  239.0298 20.0 24
  240.03749 18.0 21
  255.019 23.0 27
  255.03333 20.0 24
  256.02542 24.0 28
  256.03735 57.0 68
  256.23367 22.0 26
  257.04742 21.0 25
  271.05872 19.0 23
  283.03159 20.0 24
  284.03262 843.0 999
  285.03671 252.0 299
  286.03467 43.0 51
  287.03513 25.0 30
  288.30884 18.0 21
  297.04071 26.0 31
  381.38837 36.0 43
  417.07852 78.0 92
  417.10916 26.0 31
//

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