ACCESSION: MSBNK-BS-BS003015
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.06.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Catechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.0790
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$LINK: CAS 154-23-4
CH$LINK: COMPTOX DTXSID3022322
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N
CH$LINK: PUBCHEM CID:9064

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0094
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 122.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-25414078e505f0193624
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  109.0299 4 4
  121.0298 3 3
  123.0445 2 2
  125.0241 20 20
  135.0450 2 2
  137.0242 18 18
  149.0240 6 6
  150.0320 2 2
  151.0398 13 13
  159.0455 4 4
  161.0243 10 10
  161.0617 2 2
  164.0113 4 4
  165.0189 14 14
  166.0239 2 2
  167.0353 2 2
  173.0596 4 4
  175.0395 7 7
  176.0437 2 2
  177.0193 5 5
  177.0561 5 5
  179.0344 8 8
  183.0442 2 2
  187.0394 3 3
  188.0491 2 2
  189.0560 2 2
  199.0758 2 2
  201.0556 16 16
  202.0610 3 3
  203.0350 4 4
  203.0711 10 10
  205.0501 9 9
  215.0708 6 6
  217.0505 8 8
  217.0850 2 2
  218.0544 2 2
  219.0660 17 17
  220.0696 2 2
  221.0816 13 13
  222.0854 2 2
  225.0545 5 5
  227.0358 2 2
  227.0713 4 4
  241.0499 7 7
  243.0306 5 5
  243.0661 27 27
  244.0355 2 2
  244.0695 5 5
  245.0456 8 8
  245.0822 150 150
  246.0857 20 20
  247.0615 8 8
  247.0879 3 3
  258.0533 8 8
  259.0610 76 76
  260.0650 11 11
  261.0692 3 3
  269.0446 24 24
  270.0497 5 5
  271.0588 7 7
  285.0401 16 16
  286.0440 3 3
  287.0565 279 279
  288.0599 48 48
  289.0723 999 999
  290.0753 190 190
  291.0770 26 26
  292.0812 3 3
  295.0825 3 3
  303.0508 7 7
  305.0651 3 3
  309.0369 3 3
  311.0532 31 31
  312.0583 5 5
  323.0320 7 7
  325.0475 10 10
  326.0558 2 2
  327.0463 3 3
  341.9844 2 2
  342.9853 2 2
  344.9933 2 2
  347.0288 2 2
  355.0408 2 2
  357.0581 9 9
  358.0581 2 2
  371.0081 6 6
  373.0233 15 15
  374.0290 3 3
  379.0402 4 4
  386.9827 2 2
  387.9939 2 2
  388.9938 4 4
  390.0054 2 2
  395.0742 2 2
  401.0853 5 5
  417.0159 2 2
  423.0319 2 2
  425.0903 3 3
  431.9884 2 2
  432.0084 3 3
  433.9935 6 6
  437.0839 2 2
//