ACCESSION: MSBNK-RIKEN-PR306374
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-/m1/s1
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-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 3.429833
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$SPLASH: splash10-05g0-1900000000-bc2c5cd62190f3aac8ec
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  57.03283 43.0 43
  57.03778 26.0 26
  68.05737 22.0 22
  69.03883 36.0 36
  81.03912 31.0 31
  83.01234 157.0 157
  86.12363 24.0 24
  91.05379 73.0 73
  93.0327 121.0 121
  95.01431 40.0 40
  95.04189 23.0 23
  95.04875 132.0 132
  96.02105 28.0 28
  97.02764 257.0 257
  99.03922 22.0 22
  105.02854 130.0 130
  105.03807 70.0 70
  107.0481 55.0 55
  108.01923 62.0 62
  109.02788 840.0 839
  113.06271 23.0 23
  121.02946 274.0 274
  122.0356 126.0 126
  122.99448 24.0 24
  123.04308 1000.0 999
  124.046 23.0 23
  125.01764 119.0 119
  125.02312 321.0 321
  126.1632 24.0 24
  129.02802 22.0 22
  130.03789 42.0 42
  131.04135 58.0 58
  131.05257 48.0 48
  133.03101 49.0 49
  134.03249 31.0 31
  134.03699 58.0 58
  135.04352 288.0 288
  137.02142 395.0 395
  138.0298 169.0 169
  139.03275 25.0 25
  139.04468 41.0 41
  143.04919 59.0 59
  145.02737 262.0 262
  146.03471 88.0 88
  147.03909 106.0 106
  149.01915 129.0 129
  149.0316 40.0 40
  149.05168 78.0 78
  150.03011 167.0 167
  151.03371 141.0 141
  151.04091 53.0 53
  152.04288 43.0 43
  156.33557 29.0 29
  157.06514 102.0 102
  158.35825 25.0 25
  159.0385 183.0 183
  159.04756 75.0 75
  159.08273 23.0 23
  160.04761 162.0 162
  160.05862 65.0 65
  161.05237 50.0 50
  162.0547 28.0 28
  162.06375 24.0 24
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  163.04109 82.0 82
  164.01277 43.0 43
  164.04967 32.0 32
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  170.04634 36.0 36
  171.07703 22.0 22
  172.05286 25.0 25
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  173.06274 72.0 72
  174.02708 47.0 47
  174.07133 24.0 24
  174.07817 31.0 31
  175.03703 172.0 172
  175.073 41.0 41
  175.08113 61.0 61
  177.04991 34.0 34
  184.04961 55.0 55
  185.05147 24.0 24
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  186.06984 42.0 42
  187.04306 169.0 169
  188.05264 96.0 96
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  201.05116 102.0 102
  201.05949 59.0 59
  202.0634 49.0 49
  203.06902 71.0 71
  205.04794 22.0 22
  212.03966 24.0 24
  221.08203 44.0 44
  227.07307 23.0 23
  244.08267 25.0 25
//