MassBank Record: BS003673



 Scaposin; 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: BS003673
RECORD_TITLE: Scaposin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
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$NAME: Scaposin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C19H18O9 CH$EXACT_MASS: 390.0951 CH$SMILES: O=C1C=2C(OC(=C1[H])C=3C(=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])[H])=C(OC([H])([H])[H])C(O[H])=C(OC([H])([H])[H])C2O[H] CH$IUPAC: InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3 CH$LINK: INCHIKEY NYKXAPFHNLNAIJ-UHFFFAOYSA-N CH$LINK: CAS 18398-74-8
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 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8815-1505.24 AC$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$CHROMATOGRAPHY: RETENTION_TIME 722.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 389.0905 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0009000000-6dc8270cb3964810f4a0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 229.0132 6 6 232.0369 3 3 244.0368 19 19 245.0084 3 3 245.0404 3 3 257.0085 5 5 260.0318 7 7 272.0316 65 65 273.0365 7 7 275.0543 4 4 287.0552 21 21 288.0258 3 3 288.0586 3 3 300.0257 6 6 300.9985 4 4 312.9972 2 2 313.0333 7 7 315.0526 3 3 316.0210 13 13 328.0200 4 4 328.9922 10 10 329.0268 3 3 331.0454 10 10 341.0293 9 9 342.0320 2 2 344.0169 202 202 345.0204 25 25 346.0217 4 4 359.0405 999 999 360.0438 105 105 361.0458 15 15 373.0538 5 5 374.0636 148 148 375.0667 17 17 376.0652 2 2 389.0905 4 4 //

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