ACCESSION: MSBNK-Washington_State_Univ-BML00897
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 1.071

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 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 7.859
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0490000000-db48745a3d543c14c6fc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.0137 2929 70
  108.0229 226 5
  123.0096 350 8
  125.0241 439 11
  133.0282 220 5
  136.0155 508 12
  141.0694 331 8
  145.0649 3017 73
  151.0026 6575 158
  164.0101 1374 33
  169.066 1579 38
  171.0436 2573 62
  172.0523 746 18
  177.0181 292 7
  183.0803 600 14
  185.06 939 23
  187.0751 2116 51
  193.0674 241 6
  211.0745 2322 56
  213.0554 8331 200
  213.093 468 11
  227.0707 763 18
  255.0657 41539 999
//