ACCESSION: MSBNK-RIKEN-PR306282
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$SPLASH: splash10-000i-0970000000-45a951cc746e95461429
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  55.17699 21.0 21
  57.03319 10.0 10
  60.16145 10.0 10
  65.02852 11.0 11
  81.03404 11.0 11
  93.0322 11.0 11
  95.05016 26.0 26
  97.02808 63.0 63
  98.03128 9.0 9
  105.03225 19.0 19
  108.01665 30.0 30
  109.02794 248.0 248
  110.03027 11.0 11
  121.02775 52.0 52
  122.02912 9.0 9
  122.03667 36.0 36
  123.0435 331.0 331
  123.50662 13.0 13
  124.0472 28.0 28
  124.93793 10.0 10
  125.02297 282.0 282
  133.06514 9.0 9
  135.04568 48.0 48
  137.02484 139.0 139
  138.03108 34.0 34
  139.02737 13.0 13
  139.04007 49.0 49
  145.02043 12.0 12
  146.02786 12.0 12
  146.03703 10.0 10
  147.03668 10.0 10
  147.04384 10.0 10
  149.01987 39.0 39
  149.0246 95.0 95
  150.02795 35.0 35
  151.0369 117.0 117
  152.03362 9.0 9
  152.04495 11.0 11
  152.05278 13.0 13
  157.0583 22.0 22
  158.03123 9.0 9
  159.04077 91.0 91
  159.0504 24.0 24
  160.01515 10.0 10
  160.04893 72.0 72
  161.02177 10.0 10
  161.06062 78.0 78
  162.02908 76.0 76
  162.04266 25.0 25
  162.06505 10.0 10
  163.03998 11.0 11
  164.00917 22.0 22
  165.01518 111.0 111
  165.0314 11.0 11
  167.02972 50.0 50
  173.02724 9.0 9
  173.05418 14.0 14
  173.0607 17.0 17
  174.06133 11.0 11
  175.03629 43.0 43
  175.04681 22.0 22
  175.06952 33.0 33
  175.08266 62.0 62
  176.04076 32.0 32
  177.04529 15.0 15
  177.05414 9.0 9
  179.03406 167.0 167
  180.0356 10.0 10
  185.05553 18.0 18
  186.06046 11.0 11
  187.0331 86.0 86
  187.04202 68.0 68
  188.04276 53.0 53
  188.06108 10.0 10
  190.05742 10.0 10
  191.02957 18.0 18
  199.07486 24.0 24
  200.0432 13.0 13
  201.05246 11.0 11
  201.09032 22.0 22
  202.05322 30.0 30
  202.06348 68.0 68
  203.06891 241.0 241
  203.08199 22.0 22
  204.08115 21.0 21
  205.05075 183.0 183
  206.04128 24.0 24
  206.05676 46.0 46
  212.03989 21.0 21
  212.05266 11.0 11
  213.05746 25.0 25
  215.61096 13.0 13
  217.08139 10.0 10
  217.09082 23.0 23
  219.05217 12.0 12
  221.07063 23.0 23
  221.08141 69.0 69
  226.05051 10.0 10
  227.07224 99.0 99
  229.06496 13.0 13
  229.07639 10.0 10
  230.05882 13.0 13
  231.01773 12.0 12
  231.03008 10.0 10
  245.08124 350.0 350
  246.06718 10.0 10
  246.07909 22.0 22
  246.0891 20.0 20
  247.05449 34.0 34
  247.06593 36.0 36
  258.06064 10.0 10
  271.07294 10.0 10
  289.06952 1000.0 999
  289.10324 9.0 9
//