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MassBank Record: MSBNK-BS-BS003326

Sissotrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003326
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Sissotrin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C22H22O10
CH$EXACT_MASS: 446.1213
CH$SMILES: O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])([H])[H])=C(C2OC(=C1C=4C(=C(C(OC([H])([H])[H])=C(C4[H])[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 5928-26-7
CH$LINK: INCHIKEY LFEUICHQZGNOHD-RECXWPGBSA-N
CH$LINK: PUBCHEM CID:5280781

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 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8439-1505.04
AC$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 613.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 283.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03yr-0490000000-3a66783207d07c25b2b7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  104.0272 23 23
  117.0342 27 27
  130.0418 39 39
  132.0221 408 408
  133.0291 26 26
  134.0375 49 49
  135.0071 31 31
  141.0355 31 31
  142.0433 18 18
  143.0504 32 32
  151.0036 26 26
  154.0436 52 52
  155.0509 62 62
  156.0571 30 30
  166.0443 21 21
  167.0509 275 275
  168.0562 33 33
  169.0297 24 24
  179.0504 47 47
  182.0373 50 50
  183.0455 197 197
  184.0520 97 97
  195.0454 243 243
  196.0501 69 69
  197.0230 24 24
  210.0329 97 97
  211.0398 999 999
  212.0434 134 134
  222.0306 24 24
  223.0384 263 263
  224.0478 72 72
  225.0200 20 20
  226.0247 21 21
  227.0358 23 23
  239.0348 916 916
  240.0389 181 181
  267.0291 632 632
  268.0353 125 125
  1026.1090 19 19
//

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