MassBank Record: BS003386



 Naringin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003386
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.14)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N CH$LINK: CAS 10236-47-2 CH$LINK: COMPTOX DTXSID6022478
AC$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 1 957.8309 1 1 958.9014 1 1 959.3065 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 1036.8975 1 1 1044.9510 1 1 1056.8539 1 1 1064.8083 1 1 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 1125.8964 1 1 1133.1641 1 1 1139.6268 1 1 1145.3413 1 1 1156.5573 1 1 1160.9348 1 1 1165.2013 1 1 1166.0261 1 1 1175.3248 1 1 1178.4623 1 1 1181.7534 1 1 1194.0723 1 1 1196.1169 1 1 1197.3950 1 1 1199.8365 1 1 1202.5638 1 1 1204.6385 1 1 1228.5358 1 1 1230.7377 1 1 1238.5813 1 1 1240.1929 1 1 1240.6609 1 1 1246.9216 1 1 1247.6505 1 1 1248.8585 1 1 1260.4330 1 1 1277.6045 1 1 1279.6672 1 1 1285.2350 1 1 1293.5518 1 1 1293.7548 1 1 1295.7120 1 1 1305.4977 1 1 1305.6060 1 1 1308.8375 1 1 1310.6285 1 1 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 1369.6188 1 1 1370.0911 1 1 1374.2357 1 1 1375.8297 1 1 1376.7162 1 1 1384.4718 1 1 1390.3735 1 1 1393.6578 1 1 1400.2952 1 1 1406.0994 1 1 1424.2211 1 1 1424.4563 1 1 1427.9285 1 1 1432.7323 1 1 1434.6759 1 1 1436.9597 1 1 1456.5734 1 1 1458.5674 1 1 1460.3053 1 1 1468.4100 1 1 1472.4905 1 1 1476.6732 1 1 1478.8058 1 1 1481.7429 1 1 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 //

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