ACCESSION: MSBNK-RIKEN-PR310523
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-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: 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 POSITIVE
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 3.01
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 419.09672

PK$SPLASH: splash10-000i-0090200000-28e1f92270d085d63150
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  137.01459 34.0 7
  137.02599 24.0 5
  140.54062 22.0 4
  149.0166 39.0 8
  167.05437 24.0 5
  185.04124 28.0 6
  185.06647 58.0 12
  189.0676 17.0 3
  195.04411 26.0 5
  196.04155 29.0 6
  213.05194 22.0 4
  213.06401 41.0 8
  213.07352 28.0 6
  214.06013 23.0 5
  230.05602 22.0 4
  231.05957 17.0 3
  241.58411 18.0 4
  242.04257 31.0 6
  242.0712 24.0 5
  242.19226 22.0 4
  246.7354 17.0 3
  259.07059 17.0 3
  276.8884 17.0 3
  281.49683 18.0 4
  286.047 46.0 9
  286.95581 42.0 8
  287.01767 36.0 7
  287.05588 5002.0 999
  287.67505 28.0 6
  288.04324 209.0 42
  288.06039 717.0 143
  288.08289 18.0 4
  289.05429 60.0 12
  289.06918 100.0 20
  299.43311 44.0 9
  340.20346 33.0 7
  419.02036 24.0 5
  419.09656 1495.0 299
//