MassBank Record: BML00634

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(+/-)-Catechin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: BML00634
RECORD_TITLE: (+/-)-Catechin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 123
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05fr-0900000000-9880cc860c8844e2f059
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.0358 53 94
  108.0185 111 196
  109.03 381 674
  113.0586 22 39
  121.0302 82 145
  122.0379 84 149
  123.0105 26 46
  123.0453 565 999
  124.0146 32 57
  125.0224 64 113
  135.0448 85 150
  137.0212 78 138
  143.0532 35 62
  145.028 33 58
  146.0367 29 51
  146.0458 30 53
  149.0665 25 44
  150.0304 32 57
  153.25 22 39
  159.042 57 101
  164.0085 33 58
  164.0173 22 39
  175.0351 23 41
  187.041 51 90
  203.0688 66 117
  213.4818 20 35
  230.8614 30 53
//