MassBank Record: MSBNK-Washington_State_Univ-BML00311
ACCESSION: MSBNK-Washington_State_Univ-BML00311
RECORD_TITLE: Hesperetin; 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 0.957
CH$NAME: Hesperetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.079038
CH$SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
CH$LINK: CAS
520-33-2
CH$LINK: CHEMSPIDER
3467
CH$LINK: PUBCHEM
CID:3593
CH$LINK: INCHIKEY
AIONOLUJZLIMTK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80274404
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.053
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 301
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0693000000-4d820f1d6dcf9d80fc41
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
136.051 51 7
146.0374 55 8
149.0605 418 59
151.0029 2047 289
151.0381 70 10
151.0647 39 6
152.0143 90 13
158.0386 392 55
164.0105 5095 720
164.0424 117 17
164.0525 58 8
164.0681 68 10
164.0976 59 8
164.1265 61 9
164.5952 37 5
165.0188 36 5
172.054 138 19
173.0297 47 7
173.0608 370 52
174.0313 1600 226
174.0617 45 6
175.0395 87 12
176.0162 42 6
176.0475 135 19
177.0179 142 20
183.0463 51 7
185.0263 220 31
186.0661 51 7
187.0382 109 15
188.047 206 29
191.0701 269 38
192.0266 47 7
198.0338 183 26
199.0385 1356 192
200.0158 217 31
200.0468 532 75
201.0175 1563 221
201.0608 59 8
202.0246 151 21
203.0297 54 8
211.0752 47 7
212.0493 76 11
213.0521 144 20
213.07 40 6
214.0641 322 45
215.0357 779 110
215.0735 253 36
215.1203 43 6
216.0396 325 46
217.0496 372 53
218.0604 58 8
224.0455 133 19
225.0518 63 9
227.0362 486 69
230.0551 154 22
230.0771 44 6
233.0791 322 45
239.0736 184 26
240.0434 448 63
241.0496 816 115
241.0873 50 7
242.0566 3116 440
242.1017 72 10
242.1383 37 5
242.1995 38 5
242.8863 50 7
243.0359 53 7
255.062 41 6
257.0809 1415 200
257.129 67 9
258.0526 976 138
258.0982 48 7
259.0619 126 18
261.076 48 7
267.0344 37 5
268.0382 529 75
269.0858 40 6
283.0613 557 79
283.1017 43 6
285.0412 257 36
285.0695 36 5
286.0478 2950 417
286.1042 114 16
286.1462 47 7
286.2063 49 7
286.3362 44 6
301.07 7071 999
//