MassBank Record: BS003600



 Artocaprin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003600
RECORD_TITLE: Artocaprin; LC-ESI-QTOF; MS2; CE:40 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 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 94.8821-1505.23 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$FOCUSED_ION: PRECURSOR_M/Z 435.18 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0bt9-0095000000-af0abacc4b61c8c1f999 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 109.0297 179 179 121.0296 57 57 133.0299 39 39 177.0953 25 25 227.0724 74 74 233.0812 274 274 234.0855 40 40 243.0660 197 197 244.0666 56 56 255.0663 999 999 256.0687 194 194 267.0659 67 67 280.0319 28 28 283.0962 79 79 297.0394 44 44 297.1132 62 62 298.1207 554 554 299.1218 128 128 308.0340 55 55 309.1136 30 30 313.1438 642 642 314.1470 122 122 323.0571 83 83 323.0918 108 108 324.0945 29 29 325.1469 35 35 333.1115 36 36 338.1183 84 84 349.1098 53 53 351.0869 172 172 352.0939 28 28 359.0961 26 26 365.1016 31 31 366.1098 56 56 377.1007 101 101 //

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