ACCESSION: MSBNK-BS-BS003385
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.14)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Naringin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.1792
CH$SMILES: C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(O[C@@]2([H])OC3=C(C(=C4C(=O)C([C@]([H])(OC4=C3[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])([H])[H])O[H])[H])C(O[H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])([H])[H]
CH$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: COMPTOX DTXSID6022478
CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N
CH$LINK: PUBCHEM CID:442428

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8508-1505.14
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 393.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 579.1752
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0030290000-06238e4a98a4daad3265
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  119.0499 1 1
  145.0295 6 6
  151.0036 26 26
  152.0064 2 2
  177.0205 4 4
  193.0137 3 3
  235.0251 16 16
  236.0267 1 1
  253.0355 4 4
  270.0526 1 1
  271.0624 343 343
  272.0654 34 34
  273.0674 2 2
  277.0372 1 1
  295.0613 4 4
  297.0627 1 1
  313.0727 25 25
  314.0757 3 3
  339.0724 13 13
  340.0763 1 1
  343.0842 2 2
  355.0815 1 1
  357.0862 2 2
  373.0928 13 13
  374.0988 2 2
  397.0935 1 1
  415.1032 4 4
  416.1054 1 1
  417.1212 3 3
  433.1316 7 7
  434.1375 1 1
  441.1028 4 4
  459.1174 291 291
  460.1197 39 39
  461.1219 4 4
  473.1287 2 2
  477.1260 1 1
  561.1574 1 1
  579.1752 999 999
  579.2946 2 2
  580.1780 183 183
  580.2530 1 1
  581.1780 18 18
  582.1780 2 2
  1467.1993 1 1
  1492.4894 1 1
//