MassBank Record: BS001029



 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001029
RECORD_TITLE: 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]-
DATE: 2017.12.01 (2013.12.09)
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$NAME: 3-O-Neohesperidoside Kaempferol (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O15 CH$EXACT_MASS: 594.1585 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N
AC$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 38 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 313.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 593.1218 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-053s-0091100000-6b198aa482b1d9e3dee8 PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 107.0165 1 1 107.0196 1 1 132.0275 1 1 135.0143 1 1 151.0104 9 9 152.0166 1 1 159.0522 1 1 163.0099 1 1 164.0204 1 1 179.0066 6 6 180.0123 1 1 185.0700 1 1 200.0557 1 1 211.0506 2 2 215.0431 1 1 226.0366 5 5 227.0449 268 268 228.0479 39 39 229.0274 1 1 229.0586 19 19 230.0342 1 1 230.0623 3 3 231.0395 1 1 239.0454 7 7 240.0511 2 2 241.0244 1 1 241.0603 2 2 242.0325 3 3 243.0403 14 14 244.0445 3 3 245.0558 3 3 254.0336 5 5 254.6613 1 1 255.0065 1 1 255.0408 526 526 256.0453 104 104 257.0531 24 24 258.0555 3 3 259.0334 1 1 267.0415 1 1 270.0259 2 2 271.0365 193 193 272.0398 31 31 273.0445 8 8 274.0551 1 1 281.0556 1 1 282.0287 1 1 282.0601 1 1 283.0365 27 27 283.8749 1 1 284.0450 999 999 284.6041 1 1 285.0498 250 250 286.0520 33 33 287.0555 3 3 287.0663 1 1 288.0404 1 1 298.0245 1 1 299.0328 415 415 300.0375 93 93 301.0475 240 240 302.0517 35 35 303.0522 6 6 309.0535 2 2 310.0527 1 1 311.0721 1 1 325.0726 1 1 326.0566 2 2 327.0650 5 5 328.0652 1 1 339.0704 1 1 363.1202 1 1 369.0718 1 1 393.0812 1 1 401.1053 1 1 411.0873 1 1 429.1004 12 12 430.1079 5 5 431.1127 2 2 431.1241 1 1 445.0968 6 6 446.0390 1 1 446.1058 200 200 447.1118 175 175 448.1141 34 34 449.1171 5 5 450.1277 1 1 473.1311 3 3 593.1782 146 146 594.1813 36 36 595.1815 9 9 596.1843 2 2 //

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