ACCESSION: MSBNK-RIKEN-PR302687
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$SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t16-,17-,18+,19-,21-/m1/s1
CH$LINK: INCHIKEY ABVCUBUIXWJYSE-GQUPQBGVSA-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 3.119067
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 433.1123747

PK$SPLASH: splash10-00di-0890000000-ae59a3ea8708acc499dc
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  65.04411 12.0 12
  68.99419 6.0 6
  81.03165 7.0 7
  85.03024 6.0 6
  93.03043 40.0 40
  93.03535 27.0 27
  101.21008 12.0 12
  103.05303 7.0 7
  105.03378 6.0 6
  105.06721 7.0 7
  107.04379 7.0 7
  108.01046 6.0 6
  109.02731 9.0 9
  115.04433 6.0 6
  115.05615 10.0 10
  118.07075 6.0 6
  119.0534 12.0 12
  119.0869 8.0 8
  120.25656 7.0 7
  121.00815 15.0 15
  121.02735 243.0 243
  121.65945 6.0 6
  122.02664 10.0 10
  122.03506 50.0 50
  123.04935 16.0 16
  127.05443 40.0 40
  128.06424 21.0 21
  129.03317 7.0 7
  131.04224 25.0 25
  131.05145 34.0 34
  141.04704 10.0 10
  141.05872 15.0 15
  141.07191 64.0 64
  141.56174 5.0 5
  142.06059 9.0 9
  142.07578 17.0 17
  145.04553 13.0 13
  145.05394 6.0 6
  145.0659 34.0 34
  145.07661 13.0 13
  147.03842 14.0 14
  147.0499 7.0 7
  147.07344 16.0 16
  149.024 36.0 36
  149.03218 12.0 12
  150.0278 6.0 6
  151.05104 15.0 15
  152.06339 16.0 16
  156.04918 6.0 6
  157.04201 6.0 6
  157.06798 21.0 21
  159.04115 11.0 11
  160.03625 7.0 7
  165.01334 11.0 11
  168.05547 8.0 8
  169.04999 7.0 7
  169.06509 96.0 96
  170.06947 26.0 26
  170.28308 7.0 7
  171.34245 6.0 6
  173.05745 23.0 23
  174.82057 6.0 6
  176.03165 6.0 6
  176.04822 8.0 8
  177.56671 5.0 5
  178.68027 13.0 13
  179.0451 10.0 10
  181.0592 10.0 10
  184.05673 7.0 7
  185.05502 13.0 13
  185.06581 12.0 12
  187.02869 6.0 6
  187.04881 11.0 11
  197.03917 7.0 7
  197.05853 74.0 74
  197.06609 29.0 29
  198.0571 7.0 7
  198.06599 6.0 6
  200.03754 6.0 6
  201.0475 6.0 6
  202.06259 13.0 13
  204.26859 5.0 5
  210.07053 5.0 5
  213.05373 8.0 8
  214.05243 12.0 12
  214.06873 6.0 6
  214.92671 8.0 8
  215.07124 15.0 15
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  215.19568 6.0 6
  216.06555 6.0 6
  218.5042 7.0 7
  224.03316 10.0 10
  225.03584 8.0 8
  225.0565 53.0 53
  225.06621 10.0 10
  226.06578 20.0 20
  229.05128 16.0 16
  242.05847 7.0 7
  243.04623 6.0 6
  243.06085 10.0 10
  243.07964 7.0 7
  253.01253 8.0 8
  253.03883 10.0 10
  253.05872 19.0 19
  269.03482 6.0 6
  269.18591 8.0 8
  270.96579 5.0 5
  271.0618 1000.0 999
  272.03256 9.0 9
  272.05423 37.0 37
  272.06595 70.0 70
  273.07385 17.0 17
  273.35394 5.0 5
  297.10571 5.0 5
  320.02567 7.0 7
//