ACCESSION: MSBNK-RIKEN-PR306309
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$SPLASH: splash10-000i-0970000000-28134cbad81662f34098
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  58.73882 10.0 10
  81.03802 8.0 8
  88.56299 8.0 8
  90.62775 9.0 9
  93.03345 18.0 18
  93.03804 10.0 10
  95.04985 31.0 31
  96.01802 10.0 10
  96.04781 12.0 12
  96.05453 18.0 18
  97.02631 18.0 18
  98.0293 11.0 11
  98.03983 13.0 13
  99.04341 10.0 10
  99.04871 12.0 12
  105.03269 17.0 17
  108.02195 11.0 11
  109.02692 292.0 292
  111.02795 12.0 12
  111.04399 30.0 30
  121.02187 16.0 16
  121.03045 72.0 72
  122.03738 22.0 22
  122.0447 18.0 18
  123.04292 291.0 291
  124.01728 14.0 14
  124.04654 41.0 41
  125.02189 239.0 239
  126.02509 54.0 54
  127.02355 8.0 8
  127.03271 12.0 12
  128.05568 9.0 9
  129.02936 8.0 8
  131.04626 17.0 17
  133.0611 8.0 8
  134.02937 8.0 8
  135.04132 14.0 14
  135.05069 44.0 44
  136.58589 12.0 12
  137.02515 155.0 155
  138.02287 12.0 12
  139.03426 12.0 12
  139.04231 27.0 27
  143.04674 8.0 8
  144.05104 8.0 8
  145.02878 41.0 41
  146.01462 10.0 10
  146.03532 20.0 20
  147.04137 9.0 9
  149.02046 63.0 63
  149.05844 10.0 10
  150.02647 25.0 25
  150.03374 22.0 22
  151.03365 72.0 72
  151.04222 142.0 142
  152.0392 21.0 21
  153.04803 12.0 12
  154.47493 15.0 15
  159.04767 45.0 45
  160.05141 98.0 98
  161.0153 16.0 16
  161.02341 22.0 22
  161.06094 128.0 128
  162.021 7.0 7
  162.03456 25.0 25
  162.07158 17.0 17
  163.03804 28.0 28
  164.01064 55.0 55
  165.01613 27.0 27
  166.02084 10.0 10
  167.03357 45.0 45
  172.84044 9.0 9
  173.06047 21.0 21
  174.03932 15.0 15
  175.03784 20.0 20
  175.04538 18.0 18
  175.07703 8.0 8
  176.03673 17.0 17
  176.08063 9.0 9
  177.01913 22.0 22
  177.02533 10.0 10
  177.08875 10.0 10
  179.03317 178.0 178
  180.03548 16.0 16
  180.04301 23.0 23
  180.07393 11.0 11
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  187.03751 116.0 116
  188.04286 77.0 77
  189.05066 14.0 14
  199.07393 20.0 20
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  202.05807 48.0 48
  202.06436 30.0 30
  203.06915 296.0 296
  204.05742 12.0 12
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  204.08183 14.0 14
  205.04887 237.0 237
  205.07935 15.0 15
  206.05301 8.0 8
  206.60074 8.0 8
  211.03639 10.0 10
  212.05568 15.0 15
  219.06859 17.0 17
  221.07053 28.0 28
  221.08961 12.0 12
  222.0836 9.0 9
  227.06592 72.0 72
  227.07756 20.0 20
  230.04863 19.0 19
  231.03766 13.0 13
  242.05319 11.0 11
  244.07384 9.0 9
  245.08023 512.0 511
  246.08102 51.0 51
  246.0921 55.0 55
  247.0813 11.0 11
  271.06009 29.0 29
  279.11993 10.0 10
  285.03506 10.0 10
  289.06808 1000.0 999
  289.099 11.0 11
//