ACCESSION: MSBNK-RIKEN-PR306419
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$SPLASH: splash10-05fr-1900000000-657dfe2ea1ac1cd98752
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  67.05672 30.0 30
  69.03542 32.0 32
  72.05033 34.0 34
  79.01778 35.0 35
  81.03506 90.0 90
  83.01462 106.0 106
  83.19475 24.0 24
  85.02444 41.0 41
  93.03207 98.0 98
  95.01329 55.0 55
  95.0474 55.0 55
  95.05401 52.0 52
  97.02864 252.0 252
  98.0373 26.0 26
  99.04467 24.0 24
  105.02962 24.0 24
  108.02059 89.0 89
  109.02769 909.0 908
  110.03082 30.0 30
  117.03011 26.0 26
  121.02632 198.0 198
  122.03798 211.0 211
  123.00961 28.0 28
  123.04409 1000.0 999
  124.01845 29.0 29
  124.0472 24.0 24
  125.0223 371.0 371
  131.04668 30.0 30
  133.06232 35.0 35
  135.03697 22.0 22
  135.04204 83.0 83
  135.04961 41.0 41
  136.04822 22.0 22
  137.02217 155.0 155
  137.02878 120.0 120
  138.02821 52.0 52
  138.03389 34.0 34
  145.03052 158.0 158
  146.03061 24.0 24
  146.03917 106.0 106
  149.02365 146.0 146
  149.06238 31.0 31
  150.03006 175.0 175
  151.02068 47.0 47
  151.03867 184.0 184
  152.04376 28.0 28
  153.05954 22.0 22
  157.06781 22.0 22
  159.04099 204.0 204
  160.04932 22.0 22
  160.05655 24.0 24
  161.02003 35.0 35
  161.05733 205.0 205
  162.02487 22.0 22
  162.03746 143.0 143
  164.0123 161.0 161
  165.01967 91.0 91
  170.03552 32.0 32
  171.03854 25.0 25
  171.07858 23.0 23
  172.05299 31.0 31
  173.05637 112.0 112
  174.02617 31.0 31
  174.0735 49.0 49
  175.04019 191.0 191
  175.08022 98.0 98
  176.08118 66.0 66
  177.04753 50.0 50
  177.0554 90.0 90
  177.09155 26.0 26
  179.0677 28.0 28
  184.05577 32.0 32
  185.05136 26.0 26
  186.06683 23.0 23
  187.04074 76.0 76
  187.04698 30.0 30
  187.07802 24.0 24
  188.04829 52.0 52
  189.05969 38.0 38
  199.06932 28.0 28
  200.04698 30.0 30
  201.05525 107.0 107
  202.05612 104.0 104
  202.06575 64.0 64
  203.07413 115.0 115
  205.04822 59.0 59
  209.06683 26.0 26
  212.04199 50.0 50
  217.05457 22.0 22
  221.07408 58.0 58
  221.0873 41.0 41
  227.07858 26.0 26
  229.05225 23.0 23
//