ACCESSION: MSBNK-Washington_State_Univ-BML00690
RECORD_TITLE: Hesperidin; 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 0.767

CH$NAME: Hesperidin
CH$NAME: Cirantin
CH$NAME: Hesperidoside
CH$NAME: (2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one
CH$NAME: Hesp-7-Glc-6pp-Rha
CH$NAME: Hesperetin 7-O-rutinoside
CH$NAME: Hesperetin 7-rhamnoglucoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.18977
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 520-26-3
CH$LINK: CHEBI 28775
CH$LINK: CHEMSPIDER 10176
CH$LINK: COMPTOX DTXSID9044328
CH$LINK: INCHIKEY QUQPHWDTPGMPEX-QJBIFVCTSA-N
CH$LINK: KEGG C09755
CH$LINK: KNAPSACK C00000970
CH$LINK: NIKKAJI J4.480F
CH$LINK: PUBCHEM CID:10621

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 5.657
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 609.1825
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0239000000-2eedb977b1e1311097b5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  107.0131 44 12
  107.0196 29 8
  125.0261 202 57
  134.0324 69 20
  135.043 23 7
  139.0406 44 12
  150.9998 77 22
  152.0145 29 8
  158.03 45 13
  164.0117 199 56
  164.8089 21 6
  173.0635 57 16
  174.0311 83 24
  174.0491 31 9
  175.0084 34 10
  185.0171 28 8
  187.0314 23 7
  187.8717 53 15
  198.0345 28 8
  199.0347 94 27
  200.0532 51 14
  200.51 68 19
  201.0124 60 17
  201.0346 22 6
  206.0289 31 9
  211.308 24 7
  215.0178 22 6
  215.0418 35 10
  215.0704 43 12
  216.0473 48 14
  217.0434 55 16
  227.0254 22 6
  229.0136 32 9
  233.082 26 7
  240.0433 28 8
  240.0604 29 8
  241.0564 56 16
  242.0563 327 93
  243.8114 23 7
  251.2224 23 7
  257.0798 133 38
  258.0486 102 29
  267.025 47 13
  268.0417 30 9
  269.0334 21 6
  279.6739 20 6
  283.0487 22 6
  283.069 50 14
  286.0473 363 103
  286.0909 34 10
  286.2392 34 10
  287.0545 21 6
  291.0745 31 9
  292.0373 26 7
  300.0585 26 7
  301.0701 3522 999
  301.1149 94 27
  301.136 59 17
  301.1641 56 16
  301.1874 41 12
  301.2308 89 25
  301.3153 31 9
  301.3676 36 10
  301.4187 57 16
  301.603 41 12
  301.6402 30 9
  301.7316 33 9
  302.0726 37 10
  302.1372 31 9
  303.0761 26 7
  310.0502 62 18
  311.0427 20 6
  325.0735 83 24
  332.9801 23 7
  343.0952 44 12
  367.0865 21 6
  401.0383 28 8
  432.7707 26 7
  438.9886 22 6
  475.9886 20 6
  483.6848 26 7
  488.3331 31 9
  546.9826 142 40
  551.6568 43 12
//