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
//