MassBank Record: BS003596



 Artocaprin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003596
RECORD_TITLE: Artocaprin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: Artocaprin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C26H28O6 CH$EXACT_MASS: 436.1886 CH$SMILES: C(C(C([H])([H])[H])(/C(=C(/C1=C(C(=C2C(=C1O[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])OC([H])([H])[H])\[H])/[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+ CH$LINK: INCHIKEY KRGDFVQWQJIMEK-RMKNXTFCSA-N CH$LINK: CAS 7608-44-8
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.23 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 1596 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 435.1814 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0029100000-b05a8e20e23cb267e253 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109.0295 76 76 121.0299 40 40 227.0704 36 36 233.0815 59 59 243.0685 11 11 255.0653 66 66 256.0703 11 11 283.0982 7 7 297.0427 10 10 298.1207 144 144 299.1231 31 31 313.1448 999 999 314.1480 170 170 315.1501 14 14 323.0561 25 25 323.0901 8 8 324.0991 8 8 325.1451 48 48 326.1474 12 12 333.1154 15 15 338.1141 37 37 349.1066 10 10 351.0878 47 47 352.0901 9 9 361.1482 8 8 366.1120 88 88 367.1170 21 21 377.1028 28 28 391.1937 11 11 417.1738 9 9 435.1814 157 157 436.1825 37 37 437.1909 7 7 //

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