ACCESSION: MSBNK-RIKEN-PR306844
RECORD_TITLE: Cyanidin-3-O-sophoroside; 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$NAME: Cyanidin-3-O-sophoroside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₇H₃₁O₁₆⁺
CH$EXACT_MASS: 611.529
CH$SMILES: OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1
CH$LINK: INCHIKEY SXYMMDGPXYVCER-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 2.786217
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 609.14555981576

PK$SPLASH: splash10-053r-0390000000-b00443ba40849146f80b
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  92.02467 22.0 22
  108.01492 31.0 31
  109.02206 29.0 29
  120.0178 34.0 34
  138.75749 25.0 25
  145.0278 26.0 26
  146.03307 26.0 26
  146.9973 27.0 27
  147.00641 207.0 207
  148.01393 297.0 297
  149.02039 57.0 57
  162.99741 25.0 25
  164.87239 56.0 56
  172.04729 33.0 33
  174.03337 46.0 46
  175.01222 26.0 26
  183.04376 80.0 80
  184.04916 21.0 21
  185.01744 21.0 21
  185.05699 27.0 27
  187.03922 29.0 29
  188.0423 121.0 121
  188.05409 30.0 30
  189.02031 45.0 45
  194.02979 27.0 27
  195.03311 34.0 34
  195.04686 25.0 25
  196.04288 34.0 34
  196.05524 22.0 22
  200.04587 78.0 78
  211.03343 89.0 89
  211.04381 96.0 96
  212.04573 30.0 30
  212.0522 59.0 59
  213.03941 53.0 53
  217.05487 56.0 56
  218.04825 38.0 38
  223.03981 43.0 43
  224.03986 29.0 29
  225.05606 45.0 45
  227.02565 124.0 124
  227.03658 122.0 122
  229.05038 23.0 23
  229.0584 35.0 35
  236.05061 29.0 29
  239.03741 241.0 241
  240.02823 59.0 59
  240.03964 101.0 101
  240.04817 59.0 59
  241.05098 66.0 66
  242.00833 21.0 21
  255.03021 868.0 867
  256.03268 248.0 248
  256.04794 86.0 86
  257.0383 23.0 23
  259.02829 24.0 24
  265.01721 27.0 27
  268.03186 25.0 25
  269.0354 29.0 29
  269.05026 27.0 27
  282.05966 23.0 23
  283.01736 192.0 192
  283.03198 118.0 118
  284.0311 1000.0 999
  285.04172 118.0 118
  296.01813 23.0 23
//