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MassBank Record: BML00878

Pinocembrin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00878
RECORD_TITLE: Pinocembrin; 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 1.069

CH$NAME: Pinocembrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
CH$LINK: CAS 480-39-7
CH$LINK: CHEMSPIDER 208593
CH$LINK: PUBCHEM CID:238782
CH$LINK: INCHIKEY URFCJEUYXNAHFI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80285959

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 POSITIVE
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 7.841
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 153
MS$FOCUSED_ION: PRECURSOR_M/Z 257.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-bb65e58e45d6926a4d0e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0546 108 137
  107.0503 26 33
  131.0486 360 455
  151.0386 31 39
  153.0157 790 999
  153.0435 32 40
  153.0578 20 25
  173.0565 47 59
  177.989 20 25
  179.0302 35 44
  257.0771 130 164
//

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