ACCESSION: MSBNK-BS-BS003382
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$FOCUSED_ION: PRECURSOR_M/Z 579.1739
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0290110000-a72cef11c1816469a269
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  107.0141 2 2
  117.0351 1 1
  119.0505 22 22
  125.0246 9 9
  145.0294 13 13
  151.0043 238 238
  152.0072 12 12
  164.0123 3 3
  165.0189 5 5
  169.0144 2 2
  175.0037 7 7
  177.0192 17 17
  187.0399 1 1
  193.0143 8 8
  205.0148 3 3
  209.0452 1 1
  217.0148 2 2
  227.0713 7 7
  229.0511 1 1
  235.0249 35 35
  236.0293 3 3
  253.0358 6 6
  270.0535 9 9
  271.0626 999 999
  272.0651 94 94
  273.0669 5 5
  277.0354 2 2
  279.0539 1 1
  285.0765 1 1
  295.0498 10 10
  296.0497 1 1
  296.0642 1 1
  297.0608 2 2
  313.0722 35 35
  314.0756 6 6
  325.0721 2 2
  337.0753 1 1
  339.0719 33 33
  340.0760 4 4
  343.0819 2 2
  355.0851 2 2
  357.0850 3 3
  373.0937 7 7
  374.0963 2 2
  415.1025 7 7
  416.1090 1 1
  417.1189 2 2
  433.1347 4 4
  434.1358 1 1
  441.1069 5 5
  459.1165 201 201
  460.1189 27 27
  461.1226 3 3
  473.1291 1 1
  579.1739 172 172
  579.2422 2 2
  580.1773 35 35
  581.1802 4 4
  1153.4397 1 1
  1175.2788 1 1
  1199.2869 1 1
  1258.2468 1 1
  1296.6453 1 1
  1299.2772 1 1
  1328.5790 1 1
  1339.4436 1 1
  1379.0286 1 1
  1393.4818 1 1
  1445.5968 1 1
  1449.5723 1 1
  1466.5427 1 1
  1477.7020 1 1
  1486.4153 1 1
//