MassBank Record: MSBNK-Washington_State_Univ-BML00595
ACCESSION: MSBNK-Washington_State_Univ-BML00595
RECORD_TITLE: Phloretin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.714
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 167
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-d051b74295a78047c5f0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
123.0452 11305 352
123.0791 391 12
125.0237 3207 100
135.0445 387 12
149.0236 391 12
151.0029 1195 37
167.0344 32040 999
167.0734 935 29
167.1272 187 6
167.1549 499 16
179.0341 2374 74
187.0745 368 11
189.0567 753 23
229.0861 565 18
255.0694 248 8
273.0767 2989 93
//