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MassBank Record: BML00630

(+/-)-Catechin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML00630
RECORD_TITLE: (+/-)-Catechin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 125
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zia-0940000000-3ea8ee6e765fd74e1ad3
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  105.0344 35 62
  107.0513 21 37
  108.0256 30 53
  109.0292 548 976
  109.0502 25 45
  121.0291 95 169
  123.0455 317 564
  123.0752 23 41
  125.0228 561 999
  135.0392 33 59
  137.0241 281 500
  138.0297 51 91
  139.0368 53 94
  139.0486 21 37
  145.0298 47 84
  149.023 169 301
  150.0349 40 71
  151.0396 353 629
  159.0445 53 94
  160.0475 63 112
  161.0587 147 262
  161.0741 25 45
  162.0313 33 59
  163.041 73 130
  164.0097 78 139
  165.0198 116 207
  166.0286 35 62
  167.032 52 93
  173.0572 33 59
  174.0557 35 62
  175.0413 101 180
  175.0682 21 37
  177.0549 91 162
  179.0313 188 335
  179.0651 46 82
  181.0497 29 52
  181.064 25 45
  185.0623 39 69
  187.0402 243 433
  188.0431 39 69
  188.0535 61 109
  192.8596 23 41
  202.0674 75 134
  203.0716 536 954
  203.3535 23 41
  204.9857 21 37
  205.0479 255 454
  212.041 29 52
  217.0478 42 75
  217.086 32 57
  217.1104 29 52
  221.0794 113 201
  227.074 92 164
  229.05 36 64
  231.0314 30 53
  245.0812 501 892
  245.1317 28 50
  247.0676 34 61
  277.9751 60 107
  289.0725 256 456
//

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