ACCESSION: MSBNK-Washington_State_Univ-BML01856
RECORD_TITLE: 4'-Hydroxy-5,7-dimethoxyflavanone; 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 1.021

CH$NAME: 4'-Hydroxy-5,7-dimethoxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₆O₅
CH$EXACT_MASS: 300.099774
CH$SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC
CH$IUPAC: InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
CH$LINK: CHEMSPIDER 4436338
CH$LINK: PUBCHEM CID:5271551
CH$LINK: INCHIKEY REBBZOCNEVVAPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40414920

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 7.515
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 299.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-d777b43d2dcb1fec8121
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  104.0247 52 1
  104.5361 22 0
  108.0235 26 1
  117.035 324 7
  117.0551 27 1
  118.8546 33 1
  118.9484 27 1
  119.0497 46172 999
  119.0811 1320 29
  119.0983 842 18
  119.1236 409 9
  119.1508 800 17
  119.1791 169 4
  119.2318 153 3
  119.2561 82 2
  119.2783 139 3
  119.3052 101 2
  119.3348 78 2
  119.3504 68 1
  119.3805 80 2
  119.3884 55 1
  119.4158 66 1
  119.4372 28 1
  119.4572 69 1
  119.4871 108 2
  119.5099 48 1
  119.5469 56 1
  119.5625 100 2
  119.5811 26 1
  119.5951 59 1
  119.6184 32 1
  119.6308 21 0
  119.6383 48 1
  119.6545 24 1
  119.6738 46 1
  119.6858 25 1
  119.7007 32 1
  119.7073 38 1
  119.7236 31 1
  119.7405 32 1
  119.7887 30 1
  119.8156 33 1
  119.822 28 1
  119.8669 51 1
  119.8914 25 1
  119.9295 34 1
  119.9502 26 1
  119.9674 31 1
  120.0228 26 1
  120.0398 25 1
  120.0469 39 1
  120.0562 75 2
  120.084 31 1
  120.1321 30 1
  120.1442 26 1
  120.1682 26 1
  120.2151 31 1
  120.2279 23 0
  120.2803 25 1
  120.2986 30 1
  120.5096 24 1
  120.5676 24 1
  120.6142 23 0
  120.8882 20 0
  121.0282 182 4
  121.881 32 1
  138.03 44 1
  141.9619 34 1
  145.0318 34 1
  147.0413 29 1
  149.0229 260 6
  149.0416 30 1
  165.0216 92 2
  173.7805 33 1
  176.0136 30 1
  223.0409 25 1
  225.0466 24 1
  228.2048 30 1
  241.0463 36 1
  268.0369 98 2
  269.0467 56 1
  284.0631 23 0
  297.6477 22 0
//