ACCESSION: MSBNK-RIKEN-PR302854
RECORD_TITLE: Apigenin-6-C-glucoside-7-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$NAME: Apigenin-6-C-glucoside-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OC[C@H]1O[C@@H](OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
CH$LINK: INCHIKEY HGUVPEBGCAVWID-KETMJRJWSA-N

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 3.524367
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 595.1657467

PK$SPLASH: splash10-001i-0197000000-80d68d04b07862bf8650
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  97.02994 14.0 14
  109.02991 16.0 16
  115.05551 5.0 5
  119.04755 15.0 15
  121.02877 32.0 32
  131.01601 7.0 7
  145.02847 23.0 23
  149.01952 17.0 17
  159.04816 6.0 6
  163.03609 13.0 13
  165.00966 13.0 13
  165.02066 54.0 54
  166.0181 11.0 11
  171.04759 8.0 8
  177.01552 15.0 15
  179.03506 5.0 5
  179.46703 5.0 5
  183.79353 5.0 5
  187.03981 15.0 15
  189.02011 5.0 5
  195.02672 8.0 8
  201.04849 8.0 8
  215.02774 9.0 9
  217.01306 6.0 6
  229.0508 14.0 14
  231.01826 5.0 5
  243.0248 21.0 21
  243.03648 10.0 10
  267.05634 43.0 43
  267.06934 110.0 110
  268.06702 6.0 6
  270.05182 36.0 36
  270.06769 5.0 5
  271.05814 54.0 54
  272.06586 14.0 14
  277.07233 8.0 8
  279.05566 15.0 15
  279.0733 12.0 12
  281.06625 11.0 11
  281.0759 19.0 19
  281.08847 47.0 47
  282.07556 13.0 13
  282.09274 15.0 15
  283.01984 22.0 22
  283.05991 1000.0 999
  284.05414 67.0 67
  284.06644 251.0 251
  285.06259 18.0 18
  285.08075 17.0 17
  286.08011 7.0 7
  293.08569 7.0 7
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  295.05975 121.0 121
  295.09274 40.0 40
  295.10947 14.0 14
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  297.07031 36.0 36
  305.06354 11.0 11
  305.0773 44.0 44
  306.08624 8.0 8
  307.0343 5.0 5
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  309.01666 5.0 5
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  309.07745 177.0 177
  310.06503 27.0 27
  310.08038 45.0 45
  311.07718 18.0 18
  313.04636 31.0 31
  313.0701 435.0 435
  314.04083 10.0 10
  314.07932 62.0 62
  315.06888 16.0 16
  321.05618 6.0 6
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  322.99271 8.0 8
  323.04706 7.0 7
  323.08386 111.0 111
  323.1015 83.0 83
  323.12103 7.0 7
  324.09567 30.0 30
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  333.09885 8.0 8
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  334.08929 11.0 11
  337.07034 60.0 60
  337.1113 9.0 9
  339.07541 7.0 7
  349.0433 18.0 18
  349.06747 64.0 64
  349.08298 16.0 16
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  351.09457 7.0 7
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  361.08142 23.0 23
  362.0723 18.0 18
  362.08362 6.0 6
  379.08087 9.0 9
  397.09952 5.0 5
  595.12201 7.0 7
  595.14465 10.0 10
  595.17926 35.0 35
//