ACCESSION: MSBNK-Washington_State_Univ-BML01179
RECORD_TITLE: Naringin; 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 0.741

CH$NAME: Naringin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.179206
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: CAS 10236-47-2
CH$LINK: CHEMSPIDER 390868
CH$LINK: PUBCHEM CID:442428
CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N

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 5.458
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 151
MS$FOCUSED_ION: PRECURSOR_M/Z 579.1719
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uk9-0970000000-f0490fccb5ae4960a77a
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  101.0232 25 5
  107.0149 459 91
  115.0399 42 8
  117.0367 24 5
  119.0501 615 122
  121.9995 30 6
  125.0249 200 40
  145.0268 315 63
  149.0294 30 6
  151.0032 5030 999
  151.044 137 27
  151.0859 53 11
  151.1164 64 13
  151.1494 22 4
  151.1921 26 5
  151.2198 27 5
  151.2522 21 4
  151.2681 21 4
  151.3496 30 6
  151.3634 32 6
  151.3857 27 5
  152.3833 22 4
  164.0106 147 29
  165.0185 169 34
  167.0381 30 6
  171.3248 42 8
  173.0602 31 6
  175.0042 172 34
  177.0159 336 67
  185.0586 26 5
  187.0386 39 8
  188.3838 28 6
  188.901 22 4
  191.0253 27 5
  193.0142 179 36
  203.962 22 4
  205.0147 144 29
  207.0305 27 5
  212.7674 30 6
  217.0181 57 11
  227.0653 88 17
  227.0848 49 10
  229.0488 137 27
  230.8454 21 4
  235.0256 238 47
  235.0808 21 4
  236.4842 46 9
  249.0586 21 4
  255.0711 30 6
  269.0394 29 6
  269.0884 28 6
  270.0571 42 8
  271.0605 4935 980
  271.114 35 7
  271.1325 134 27
  271.1624 48 10
  271.2087 64 13
  271.2532 25 5
  271.352 29 6
  271.4038 34 7
  271.4479 24 5
  271.4999 31 6
  271.6051 26 5
  271.7585 31 6
  271.8804 22 4
  272.1319 25 5
  272.2129 29 6
  272.3467 73 14
  295.0576 82 16
  297.0535 38 8
  301.5506 32 6
  313.0606 38 8
  313.0741 194 39
  325.0774 24 5
  339.0697 178 35
  357.0797 55 11
  368.5703 25 5
  397.7921 42 8
  399.3213 43 9
  405.4115 30 6
  408.653 36 7
  415.1228 39 8
  417.1155 33 7
  441.1277 38 8
  448.7761 43 9
  459.1084 520 103
  459.1682 24 5
  459.19 34 7
  473.1147 30 6
  504.559 38 8
  579.1665 426 85
//