MassBank Record: MSBNK-Washington_State_Univ-BML00600
ACCESSION: MSBNK-Washington_State_Univ-BML00600
RECORD_TITLE: Phloretin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.714
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01b9-0900000000-6e6539df4cbbef8d26b3
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
104.0244 26 6
105.0349 92 21
107.0142 824 191
107.052 39 9
108.0253 55 13
109.0315 66 15
111.0456 22 5
115.0526 38 9
117.0352 141 33
119.05 4313 999
119.0833 167 39
119.1009 25 6
119.1276 38 9
119.1498 61 14
119.2635 37 9
120.0289 27 6
121.0312 104 24
122.0343 53 12
123.0446 3391 785
123.0761 127 29
123.0997 45 10
123.1213 26 6
123.1481 47 11
124.0157 101 23
125.0242 722 167
125.0564 29 7
130.0397 57 13
133.0666 25 6
135.0455 88 20
137.0229 91 21
142.1095 22 5
143.0517 209 48
145.0277 101 23
145.0647 152 35
147.046 203 47
149.0254 64 15
151.0026 893 207
151.0426 50 12
152.0118 29 7
157.0659 35 8
161.0581 128 30
164.007 36 8
165.0202 22 5
166.0258 84 19
167.0365 434 101
167.0477 33 8
167.0739 25 6
168.0591 65 15
169.0651 106 25
171.0447 166 38
171.077 42 10
172.0522 75 17
181.0609 31 7
182.067 23 5
182.0794 34 8
185.0645 63 15
185.5155 34 8
187.0778 43 10
189.0549 592 137
208.046 29 7
211.0827 27 6
213.4169 37 9
227.0708 26 6
233.3336 32 7
237.0491 40 9
//