ACCESSION: MSBNK-RIKEN-PR306322
RECORD_TITLE: (+)-Epicatechin; 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$NAME: (+)-Epicatechin
CH$COMPOUND_CLASS: Catechins
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$SMILES: C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-ZFWWWQNUSA-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 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 3.43465
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 289.07176174783

PK$SPLASH: splash10-05fr-0900000000-7da67d2b2abbedecb3ef
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  50.12445 18.0 18
  57.03563 25.0 25
  79.05438 24.0 24
  81.0311 107.0 107
  83.01291 91.0 91
  89.25744 21.0 21
  91.05516 32.0 32
  93.0339 68.0 68
  95.00671 27.0 27
  95.05131 99.0 99
  97.02549 121.0 121
  97.03268 40.0 40
  98.03249 32.0 32
  99.04337 61.0 61
  105.03206 21.0 21
  108.02413 22.0 22
  108.05019 18.0 18
  109.02798 1000.0 999
  110.0302 22.0 22
  110.03675 26.0 26
  117.02969 48.0 48
  117.03656 52.0 52
  117.07013 25.0 25
  120.54029 22.0 22
  121.02801 388.0 388
  122.0347 156.0 156
  122.04263 48.0 48
  123.00607 120.0 120
  123.04009 579.0 578
  123.04633 540.0 539
  124.04695 117.0 117
  124.06033 22.0 22
  125.02274 381.0 381
  126.02638 37.0 37
  127.02554 40.0 40
  129.02611 52.0 52
  129.03262 33.0 33
  129.06284 20.0 20
  131.0526 21.0 21
  132.04694 24.0 24
  133.02838 83.0 83
  133.06534 23.0 23
  134.03152 32.0 32
  135.00537 19.0 19
  135.04379 66.0 66
  136.01279 26.0 26
  136.04744 28.0 28
  137.02315 283.0 283
  139.03476 46.0 46
  139.04156 20.0 20
  139.95033 30.0 30
  140.02841 23.0 23
  144.05252 65.0 65
  145.02368 25.0 25
  145.03075 40.0 40
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  146.03345 161.0 161
  147.04048 98.0 98
  147.08206 24.0 24
  148.0136 53.0 53
  148.09918 18.0 18
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  151.04684 46.0 46
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  157.28607 18.0 18
  158.03635 42.0 42
  158.04832 20.0 20
  159.04192 261.0 261
  159.08578 32.0 32
  160.04851 105.0 105
  161.02205 30.0 30
  161.06148 197.0 197
  162.03366 82.0 82
  163.03751 25.0 25
  164.00356 72.0 72
  164.0128 138.0 138
  165.00813 18.0 18
  165.01755 77.0 77
  166.02411 26.0 26
  166.02991 22.0 22
  172.05035 40.0 40
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  174.07117 47.0 47
  175.02733 21.0 21
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  175.07133 17.0 17
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  177.04463 18.0 18
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  181.06732 24.0 24
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  185.05763 67.0 67
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  186.05951 24.0 24
  186.06813 44.0 44
  187.03841 147.0 147
  188.04636 76.0 76
  188.05397 66.0 66
  191.03323 21.0 21
  199.06497 25.0 25
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  203.03217 29.0 29
  203.06599 116.0 116
  203.0777 60.0 60
  205.04898 18.0 18
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  221.08299 23.0 23
  225.05797 32.0 32
  227.06238 34.0 34
  227.06969 19.0 19
  230.04512 20.0 20
  241.06052 26.0 26
//