ACCESSION: MSBNK-RIKEN-PR302663
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$SPLASH: splash10-00di-0890000000-88545124f6f881749ef8
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  68.99641 10.0 10
  70.25259 10.0 10
  80.02509 8.0 8
  93.0281 7.0 7
  93.03622 26.0 26
  95.01176 10.0 10
  105.03619 5.0 5
  107.04892 21.0 21
  109.00527 7.0 7
  109.01954 12.0 12
  110.03508 9.0 9
  115.05201 6.0 6
  115.05824 11.0 11
  117.06298 9.0 9
  121.02796 324.0 324
  121.31982 16.0 16
  122.02879 6.0 6
  122.03442 6.0 6
  123.02484 7.0 7
  123.03399 12.0 12
  123.045 17.0 17
  127.0565 9.0 9
  127.06401 6.0 6
  128.06404 5.0 5
  129.06726 7.0 7
  131.04973 16.0 16
  131.08589 14.0 14
  134.03697 7.0 7
  139.04732 7.0 7
  141.06979 97.0 97
  141.1015 6.0 6
  142.07327 12.0 12
  144.05899 22.0 22
  144.07074 15.0 15
  145.0527 12.0 12
  145.06557 135.0 135
  147.04121 24.0 24
  147.08633 24.0 24
  148.05704 7.0 7
  149.02209 42.0 42
  150.02812 12.0 12
  150.09999 7.0 7
  150.8588 5.0 5
  151.03908 7.0 7
  152.06091 52.0 52
  153.01807 8.0 8
  154.07768 8.0 8
  156.04874 12.0 12
  157.06413 16.0 16
  157.07333 8.0 8
  158.07542 6.0 6
  159.03842 22.0 22
  159.05057 23.0 23
  159.07605 6.0 6
  160.04797 16.0 16
  167.03728 7.0 7
  169.05692 21.0 21
  169.06735 24.0 24
  169.08423 21.0 21
  170.06416 30.0 30
  170.07945 7.0 7
  170.93834 6.0 6
  172.92932 5.0 5
  173.05731 46.0 46
  173.06468 23.0 23
  174.0578 16.0 16
  174.07135 6.0 6
  179.05286 6.0 6
  185.0529 6.0 6
  187.02835 10.0 10
  187.04323 15.0 15
  187.07828 15.0 15
  188.05258 8.0 8
  197.02617 9.0 9
  197.04836 19.0 19
  197.0618 165.0 165
  198.05899 19.0 19
  198.07703 12.0 12
  199.064 11.0 11
  200.03394 7.0 7
  200.0423 6.0 6
  201.05946 29.0 29
  201.07576 7.0 7
  209.28511 7.0 7
  210.07326 8.0 8
  211.03856 6.0 6
  211.06879 6.0 6
  215.02817 7.0 7
  215.06331 27.0 27
  215.07816 37.0 37
  215.08855 6.0 6
  215.91463 10.0 10
  216.07361 6.0 6
  217.1615 8.0 8
  225.05281 29.0 29
  225.06268 16.0 16
  226.06009 41.0 41
  228.03745 6.0 6
  228.06081 7.0 7
  228.24144 6.0 6
  241.05247 14.0 14
  242.05779 16.0 16
  243.05179 7.0 7
  243.06548 43.0 43
  244.07703 17.0 17
  253.04126 8.0 8
  253.05798 37.0 37
  254.05292 6.0 6
  254.06319 17.0 17
  271.00507 8.0 8
  271.01505 9.0 9
  271.0611 1000.0 999
  271.25925 9.0 9
  272.06021 93.0 93
  272.06967 106.0 106
  272.08856 7.0 7
  273.06213 25.0 25
  388.46124 9.0 9
//