ACCESSION: MSBNK-RIKEN-PR306208
RECORD_TITLE: Catechin; 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$NAME: Catechin
CH$COMPOUND_CLASS: Catechins
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$SMILES: OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1
CH$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
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-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 3.113367
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$SPLASH: splash10-000i-0960000000-0bd89a16a39d9ebb802d
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  81.02776 9.0 9
  81.03581 9.0 9
  93.35982 10.0 10
  95.04803 27.0 27
  97.02564 46.0 46
  97.03348 12.0 12
  101.04004 12.0 12
  105.03279 17.0 17
  109.02644 244.0 244
  110.02834 15.0 15
  111.03281 11.0 11
  111.04314 28.0 28
  118.07271 24.0 24
  121.01749 10.0 10
  121.02705 23.0 23
  121.03567 8.0 8
  122.0361 19.0 19
  123.03338 41.0 41
  123.04231 244.0 244
  124.01945 9.0 9
  124.28222 9.0 9
  125.02249 266.0 266
  126.02054 9.0 9
  131.04729 13.0 13
  133.02789 10.0 10
  133.06339 9.0 9
  135.0388 38.0 38
  136.04268 16.0 16
  137.02148 177.0 177
  138.02557 27.0 27
  138.03537 11.0 11
  139.0313 17.0 17
  139.03821 53.0 53
  145.0244 21.0 21
  147.03947 22.0 22
  149.02002 61.0 61
  149.02997 12.0 12
  150.02437 14.0 14
  151.03679 216.0 216
  151.04207 101.0 101
  152.03621 11.0 11
  157.06853 28.0 28
  159.04263 34.0 34
  159.08357 9.0 9
  160.05388 8.0 8
  161.00659 9.0 9
  161.01825 22.0 22
  161.04596 9.0 9
  161.05913 63.0 63
  161.06976 6.0 6
  161.09993 10.0 10
  162.02921 26.0 26
  163.04109 65.0 65
  164.00127 9.0 9
  164.00908 8.0 8
  164.03564 11.0 11
  165.01904 50.0 50
  166.0226 22.0 22
  167.02991 44.0 44
  168.40349 9.0 9
  168.89261 13.0 13
  173.0584 21.0 21
  173.07635 8.0 8
  175.04141 43.0 43
  175.07231 53.0 53
  175.08235 8.0 8
  176.04068 20.0 20
  177.04605 14.0 14
  177.05388 32.0 32
  179.03322 155.0 155
  180.0307 18.0 18
  180.04057 10.0 10
  181.05313 9.0 9
  185.0587 43.0 43
  187.0372 170.0 170
  188.04291 62.0 62
  188.0517 26.0 26
  189.04678 29.0 29
  195.22984 10.0 10
  199.0681 9.0 9
  199.08279 13.0 13
  201.04971 9.0 9
  201.06013 26.0 26
  201.09232 14.0 14
  202.05327 10.0 10
  202.06383 24.0 24
  202.07347 12.0 12
  203.02864 9.0 9
  203.0692 200.0 200
  204.06844 29.0 29
  205.04747 213.0 213
  207.05595 13.0 13
  211.03674 19.0 19
  217.05151 13.0 13
  217.08562 11.0 11
  218.08618 18.0 18
  221.08012 61.0 61
  225.05327 9.0 9
  227.07417 66.0 66
  229.05406 8.0 8
  230.0647 19.0 19
  231.03682 11.0 11
  231.04848 9.0 9
  245.07962 399.0 399
  245.68614 11.0 11
  246.07977 11.0 11
  247.05453 25.0 25
  247.06204 12.0 12
  247.09178 8.0 8
  260.06519 8.0 8
  271.05597 32.0 32
  271.06668 10.0 10
  272.06067 10.0 10
  289.06839 1000.0 999
//