ACCESSION: MSBNK-BS-BS003386
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 579.1715
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0fk9-0690000000-3d8f024f57318d3dbca8
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  107.0134 11 11
  108.0201 1 1
  117.0336 2 2
  119.0504 108 108
  120.0535 7 7
  121.0279 1 1
  122.0005 1 1
  125.0243 18 18
  135.0092 1 1
  136.0160 3 3
  137.0231 1 1
  143.0495 3 3
  145.0289 14 14
  146.0328 2 2
  149.0243 3 3
  151.0043 567 567
  152.0070 28 28
  153.0115 2 2
  161.0612 2 2
  164.0117 13 13
  165.0195 15 15
  166.0225 1 1
  167.0347 1 1
  169.0139 5 5
  175.0032 10 10
  177.0193 29 29
  178.0214 2 2
  179.0354 2 2
  185.0612 3 3
  187.0395 7 7
  192.0067 1 1
  193.0151 11 11
  196.0019 3 3
  203.0699 2 2
  205.0147 3 3
  217.0139 2 2
  219.0289 1 1
  227.0713 30 30
  228.0753 3 3
  229.0504 7 7
  235.0242 13 13
  236.0287 2 2
  241.0515 3 3
  242.0573 4 4
  253.0498 5 5
  269.0458 5 5
  270.0536 14 14
  271.0624 999 999
  271.1261 1 1
  272.0651 98 98
  273.0661 5 5
  279.0514 2 2
  285.0760 2 2
  295.0505 11 11
  296.0524 2 2
  296.0637 2 2
  313.0720 19 19
  314.0771 2 2
  325.0731 2 2
  339.0734 13 13
  340.0761 2 2
  357.0804 1 1
  373.1008 1 1
  415.1038 3 3
  459.1158 26 26
  460.1179 4 4
  579.1715 10 10
  580.1762 3 3
  782.1291 1 1
  789.9318 1 1
  800.3157 1 1
  850.9770 1 1
  863.2272 1 1
  868.8716 1 1
  871.9965 1 1
  879.6031 1 1
  900.0693 1 1
  913.9376 1 1
  915.4836 1 1
  940.1995 1 1
  941.2250 1 1
  957.1874 1 1
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  959.3065 1 1
  991.9713 1 1
  994.5385 1 1
  995.6136 1 1
  1002.2197 1 1
  1002.4894 1 1
  1025.4741 1 1
  1025.8416 1 1
  1028.8911 1 1
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  1071.8682 1 1
  1076.0364 1 1
  1077.1783 1 1
  1084.6963 1 1
  1085.3846 1 1
  1087.6232 1 1
  1103.4268 1 1
  1118.6722 1 1
  1122.6558 1 1
  1124.7528 1 1
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  1145.3413 1 1
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  1240.1929 1 1
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  1293.5518 1 1
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  1295.7120 1 1
  1305.4977 1 1
  1305.6060 1 1
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  1321.5615 1 1
  1324.5803 1 1
  1325.9583 1 1
  1332.0101 1 1
  1336.9921 1 1
  1349.9620 1 1
  1350.2103 1 1
  1354.2113 1 1
  1356.3584 1 1
  1357.3281 1 1
  1359.5999 1 1
  1367.7003 1 1
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  1370.0911 1 1
  1374.2357 1 1
  1375.8297 1 1
  1376.7162 1 1
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  1390.3735 1 1
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  1400.2952 1 1
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  1472.4905 1 1
  1476.6732 1 1
  1478.8058 1 1
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  1486.1101 1 1
  1488.2666 1 1
  1497.5360 1 1
  1498.7378 1 1
  1501.3179 1 1
  1501.5648 1 1
  1501.7067 1 1
  1502.5127 1 1
//