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MassBank Record: BML00626

(+/-)-Catechin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00626
RECORD_TITLE: (+/-)-Catechin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.345

CH$NAME: (+/-)-Catechin
CH$NAME: Catechin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14O6
CH$EXACT_MASS: 290.079038
CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
CH$LINK: CAS 7295-85-4
CH$LINK: CHEMSPIDER 1166
CH$LINK: PUBCHEM CID:1203
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.546
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 289
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0290000000-73e5bee93127ffa291f7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  109.0278 89 28
  123.0437 78 25
  125.0245 252 80
  137.0224 190 60
  149.034 21 7
  151.0395 70 22
  161.0636 44 14
  165.0191 126 40
  165.0438 20 6
  167.0327 55 17
  175.0398 32 10
  179.0358 203 64
  180.0389 33 10
  187.0337 42 13
  187.0451 26 8
  188.0458 38 12
  203.0678 228 72
  205.0508 255 81
  217.0852 42 13
  221.0806 33 10
  230.0549 29 9
  245.0826 793 252
  245.1311 46 15
  247.0628 93 30
  254.2385 22 7
  271.0584 36 11
  288.0749 36 11
  289.0704 3146 999
//

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