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MassBank Record: BML01312

2',4-Dihydroxychalcone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01312
RECORD_TITLE: 2',4-Dihydroxychalcone; 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 1.136

CH$NAME: 2',4-Dihydroxychalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O3
CH$EXACT_MASS: 240.078644
CH$SMILES: C1=CC=C(C(=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O
CH$IUPAC: InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+
CH$LINK: CAS 13323-66-5
CH$LINK: CHEMSPIDER 4512615
CH$LINK: PUBCHEM CID:5357218
CH$LINK: INCHIKEY FGPJTMCJNPRZGF-JXMROGBWSA-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 8.359
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 239.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-fc50039473b982419dd5
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  104.0214 300 4
  117.0293 719 10
  117.0613 26 0
  118.9994 27 0
  119.0446 71233 999
  119.0782 1449 20
  119.0944 548 8
  119.1187 538 8
  119.1461 1693 24
  119.179 226 3
  119.1868 55 1
  119.2044 121 2
  119.2213 20 0
  119.2385 61 1
  119.2464 148 2
  119.2668 36 1
  119.2786 111 2
  119.2857 55 1
  119.2969 128 2
  119.3247 67 1
  119.3351 113 2
  119.351 88 1
  119.3698 64 1
  119.3838 138 2
  119.4019 33 0
  119.4089 101 1
  119.4181 34 0
  119.43 45 1
  119.4434 111 2
  119.4693 63 1
  119.4805 78 1
  119.489 31 0
  119.5025 129 2
  119.5251 115 2
  119.5545 104 1
  119.5814 22 0
  119.5942 58 1
  119.6023 35 0
  119.6175 73 1
  119.6351 36 1
  119.6596 47 1
  119.6829 70 1
  119.7039 59 1
  119.7239 40 1
  119.7342 43 1
  119.7937 39 1
  119.8076 24 0
  119.8315 21 0
  119.8525 46 1
  119.8884 37 1
  119.91 45 1
  119.9582 57 1
  119.9888 29 0
  120.0155 23 0
  120.0473 104 1
  120.0883 26 0
  120.1236 30 0
  120.1594 24 0
  120.1686 20 0
  120.1915 35 0
  120.2376 37 1
  120.2633 41 1
  120.3272 30 0
  120.433 39 1
  120.5354 22 0
  121.0236 72 1
  133.0221 32 0
  137.486 40 1
  165.0641 21 0
  195.0755 38 1
//

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