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MassBank Record: BML00600

Phloretin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML00600
RECORD_TITLE: Phloretin; 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 0.909

CH$NAME: Phloretin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14O5
CH$EXACT_MASS: 274.084124
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
CH$LINK: CAS 60-82-2
CH$LINK: CHEMSPIDER 4624
CH$LINK: PUBCHEM CID:4788
CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022393

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 6.714
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-0900000000-6e6539df4cbbef8d26b3
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  104.0244 26 6
  105.0349 92 21
  107.0142 824 191
  107.052 39 9
  108.0253 55 13
  109.0315 66 15
  111.0456 22 5
  115.0526 38 9
  117.0352 141 33
  119.05 4313 999
  119.0833 167 39
  119.1009 25 6
  119.1276 38 9
  119.1498 61 14
  119.2635 37 9
  120.0289 27 6
  121.0312 104 24
  122.0343 53 12
  123.0446 3391 785
  123.0761 127 29
  123.0997 45 10
  123.1213 26 6
  123.1481 47 11
  124.0157 101 23
  125.0242 722 167
  125.0564 29 7
  130.0397 57 13
  133.0666 25 6
  135.0455 88 20
  137.0229 91 21
  142.1095 22 5
  143.0517 209 48
  145.0277 101 23
  145.0647 152 35
  147.046 203 47
  149.0254 64 15
  151.0026 893 207
  151.0426 50 12
  152.0118 29 7
  157.0659 35 8
  161.0581 128 30
  164.007 36 8
  165.0202 22 5
  166.0258 84 19
  167.0365 434 101
  167.0477 33 8
  167.0739 25 6
  168.0591 65 15
  169.0651 106 25
  171.0447 166 38
  171.077 42 10
  172.0522 75 17
  181.0609 31 7
  182.067 23 5
  182.0794 34 8
  185.0645 63 15
  185.5155 34 8
  187.0778 43 10
  189.0549 592 137
  208.046 29 7
  211.0827 27 6
  213.4169 37 9
  227.0708 26 6
  233.3336 32 7
  237.0491 40 9
//

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