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MassBank Record: PR305973

Cyanidin-3-O-rutinoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR305973
RECORD_TITLE: Cyanidin-3-O-rutinoside; 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$NAME: Cyanidin-3-O-rutinoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C27H31O15+
CH$EXACT_MASS: 595.53
CH$SMILES: CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1
CH$LINK: INCHIKEY USNPULRDBDVJAO-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 2.942033
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 593.15064521576

PK$SPLASH: splash10-053r-0490000000-472b34ce2cf86ace4916
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  83.01027 47.0 47
  105.02911 81.0 81
  108.01321 105.0 105
  109.02853 130.0 130
  110.03289 64.0 64
  111.03761 56.0 56
  119.05078 44.0 44
  121.39284 108.0 108
  125.02165 59.0 59
  126.02369 54.0 54
  147.0079 150.0 150
  148.01485 267.0 267
  149.00972 88.0 88
  149.01872 130.0 130
  149.03004 54.0 54
  151.03738 81.0 81
  163.00302 49.0 49
  164.00699 51.0 51
  170.03377 54.0 54
  171.04486 59.0 59
  175.04172 71.0 71
  183.04051 47.0 47
  184.05092 179.0 179
  185.02629 127.0 127
  185.06467 135.0 135
  185.19725 71.0 71
  186.03229 130.0 130
  188.05008 186.0 186
  189.0502 74.0 74
  190.0616 176.0 176
  195.03938 66.0 66
  199.02888 74.0 74
  199.04279 108.0 108
  200.03918 120.0 120
  200.04904 125.0 125
  210.03169 64.0 64
  211.03923 299.0 299
  212.04716 294.0 294
  214.02191 56.0 56
  214.06184 125.0 125
  215.06924 61.0 61
  217.04604 49.0 49
  226.06699 61.0 61
  227.01819 49.0 49
  227.0316 176.0 176
  228.03809 47.0 47
  228.04651 66.0 66
  230.05887 88.0 88
  239.03214 252.0 252
  240.03391 59.0 59
  240.04987 81.0 81
  241.04428 71.0 71
  255.02954 953.0 952
  256.02521 260.0 260
  256.03488 179.0 179
  256.05289 56.0 56
  257.0347 164.0 164
  257.04919 172.0 172
  283.02087 397.0 397
  283.03497 98.0 98
  284.0296 1000.0 999
  284.05676 56.0 56
  285.04282 176.0 176
  298.05219 44.0 44
//

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