ACCESSION: MSBNK-RIKEN-PR306327
RECORD_TITLE: Pelargonidin-3-O-glucoside; 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$NAME: Pelargonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₀⁺
CH$EXACT_MASS: 433.389
CH$SMILES: OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1
CH$LINK: INCHIKEY ABVCUBUIXWJYSE-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 3.114167
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 431.09782181576

PK$SPLASH: splash10-01ot-0940000000-b1f90afb3629617dd0b7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  93.03184 108.0 108
  116.02232 103.0 103
  119.01359 119.0 119
  119.04674 276.0 276
  120.01595 389.0 389
  120.024 135.0 135
  121.0239 151.0 151
  121.03577 97.0 97
  143.03937 97.0 97
  147.00758 114.0 114
  148.01196 178.0 178
  148.01823 124.0 124
  155.04013 108.0 108
  157.06674 286.0 286
  158.03841 151.0 151
  167.04694 686.0 685
  168.0519 114.0 114
  169.06145 416.0 416
  171.03745 189.0 189
  172.04468 173.0 173
  172.05316 114.0 114
  179.04346 141.0 141
  180.05598 124.0 124
  181.03578 178.0 178
  182.04372 195.0 195
  183.04227 314.0 314
  184.05058 151.0 151
  187.07501 108.0 108
  195.04297 1000.0 999
  196.0499 730.0 729
  197.06226 157.0 157
  198.06252 103.0 103
  199.03781 541.0 540
  200.0451 189.0 189
  208.7597 103.0 103
  210.03151 146.0 146
  211.03333 389.0 389
  211.03973 962.0 961
  212.04027 238.0 238
  212.05202 108.0 108
  213.05518 119.0 119
  223.03755 232.0 232
  224.03745 114.0 114
  224.04562 86.0 86
  239.02176 92.0 92
  239.03394 541.0 540
  239.04877 114.0 114
  240.03481 151.0 151
  240.04346 454.0 454
  252.04521 157.0 157
//