ACCESSION: MSBNK-Washington_State_Univ-BML00315
RECORD_TITLE: Hesperetin; 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 0.957

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.053
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 108
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4r-0910000000-3ba63f0018fc2d3146ed
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  106.0386 28 5
  107.013 1885 342
  107.0405 48 9
  107.0573 45 8
  108.0215 5502 999
  108.0537 177 32
  108.095 46 8
  108.1188 65 12
  109.0269 62 11
  118.0393 39 7
  118.0479 40 7
  119.0152 93 17
  119.0354 28 5
  120.0223 232 42
  121.0265 114 21
  122.0037 54 10
  122.037 38 7
  124.0151 296 54
  125.0239 176 32
  125.5712 29 5
  129.0357 88 16
  130.0431 116 21
  132.0183 64 12
  133.0284 208 38
  134.0368 1876 341
  134.0709 68 12
  134.0839 35 6
  135.0033 51 9
  135.0444 1207 219
  135.1553 29 5
  136.0159 2949 535
  136.0684 37 7
  136.0995 28 5
  136.1237 30 5
  137.0229 109 20
  140.064 31 6
  143.0499 174 32
  144.0559 58 11
  146.0386 56 10
  148.0501 78 14
  151.0031 1537 279
  151.0327 28 5
  151.0427 58 11
  151.0613 32 6
  152.0108 45 8
  154.0428 31 6
  155.0567 46 8
  157.0334 45 8
  157.0683 31 6
  158.0367 422 77
  158.067 55 10
  160.0116 160 29
  161.0231 65 12
  164.0109 1425 259
  164.0492 58 11
  164.0709 28 5
  165.0233 100 18
  167.0474 30 5
  170.0441 28 5
  171.044 303 55
  172.0515 201 36
  173.0239 175 32
  173.0646 55 10
  174.0315 481 87
  175.0381 273 50
  176.0492 190 34
  177.0164 273 50
  183.0443 114 21
  184.0174 29 5
  185.0264 44 8
  185.0598 203 37
  186.0674 105 19
  187.0465 187 34
  187.9034 30 5
  188.0451 73 13
  191.0815 34 6
  196.0472 109 20
  197.0262 39 7
  197.0577 98 18
  197.0671 42 8
  198.0294 192 35
  199.0375 586 106
  199.0835 28 5
  200.0491 143 26
  201.0183 582 106
  201.061 55 10
  202.0259 168 31
  203.0376 59 11
  211.0436 29 5
  213.0561 326 59
  214.065 165 30
  215.0328 196 36
  216.0441 91 17
  223.0347 54 10
  224.0415 32 6
  225.059 37 7
  227.0335 77 14
  227.0486 37 7
  229.0404 82 15
  239.0383 34 6
  240.0378 127 23
  241.051 247 45
  241.0888 38 7
  242.0558 88 16
  243.0253 70 13
  243.0398 58 11
  244.8736 35 6
  257.0445 132 24
  269.0426 69 13
  274.0601 37 7
  277.2713 40 7
  285.0389 419 76
//