ACCESSION: MSBNK-BS-BS003315
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 283.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-6b8821e1d4da894bb47a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  132.0218 16 16
  133.0258 2 2
  135.0101 8 8
  151.0013 3 3
  153.0209 2 2
  168.0616 2 2
  180.0553 2 2
  184.0525 3 3
  195.0421 4 4
  196.0521 6 6
  211.0396 24 24
  212.0470 14 14
  213.0470 2 2
  222.0307 2 2
  223.0397 34 34
  224.0467 45 45
  225.0174 2 2
  225.0509 5 5
  226.0269 19 19
  227.0294 4 4
  239.0350 182 182
  240.0413 84 84
  241.0444 10 10
  250.0309 4 4
  251.0318 3 3
  267.0294 181 181
  268.0378 999 999
  269.0407 121 121
  270.0434 10 10
  283.0601 56 56
  284.0641 9 9
  665.3753 2 2
  820.2408 2 2
  886.1191 2 2
  981.9970 2 2
  1041.8448 2 2
  1079.9456 2 2
  1116.8501 2 2
  1152.3906 2 2
  1154.2905 2 2
  1263.8265 2 2
  1288.0890 2 2
  1289.6755 2 2
  1306.6497 2 2
  1348.7086 2 2
  1355.7592 2 2
  1360.0072 2 2
  1361.2855 2 2
  1390.0316 2 2
  1403.5046 2 2
  1415.7914 2 2
  1416.1353 2 2
  1436.8043 2 2
  1466.9208 2 2
//