ACCESSION: MSBNK-BS-BS003328
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.07)
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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8419-1505.03
AC$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$FOCUSED_ION: PRECURSOR_M/Z 491.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0159-0090000000-2b713324971850b1840c
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  132.0194 2 2
  151.0052 1 1
  200.0457 2 2
  211.0360 6 6
  223.0373 11 11
  224.0440 16 16
  225.0470 2 2
  226.0241 7 7
  227.0294 1 1
  239.0319 52 52
  239.0676 3 3
  240.0386 24 24
  241.0431 3 3
  250.0276 1 1
  252.0386 15 15
  253.0441 3 3
  254.0551 3 3
  255.0607 2 2
  264.0402 2 2
  267.0268 50 50
  267.0602 4 4
  268.0355 999 999
  269.0385 120 120
  269.0754 1 1
  270.0400 5 5
  281.0436 3 3
  282.0526 4 4
  283.0587 627 627
  284.0618 85 85
  285.0652 4 4
  290.0548 4 4
  292.0362 2 2
  305.0783 2 2
  307.0647 2 2
  310.0435 2 2
  325.0704 2 2
  757.8036 2 2
  760.3586 1 1
  801.0333 1 1
  803.1860 2 2
  859.4004 2 2
  906.7999 2 2
  956.7143 1 1
  974.3063 2 2
  976.0911 2 2
  976.3671 1 1
  1021.7843 2 2
  1028.3451 1 1
  1039.3472 2 2
  1040.0310 1 1
  1069.6646 1 1
  1087.4254 2 2
  1098.1315 1 1
  1102.7760 2 2
  1107.1793 2 2
  1109.3286 2 2
  1114.3884 2 2
  1159.5382 2 2
  1166.3770 1 1
  1167.0752 2 2
  1185.7278 2 2
  1217.8195 2 2
  1230.7428 2 2
  1264.8191 2 2
  1270.5033 2 2
  1271.4657 2 2
  1278.4818 1 1
  1280.7211 1 1
  1288.2938 2 2
  1300.4166 2 2
  1310.8011 1 1
  1315.2670 1 1
  1316.5886 2 2
  1333.0900 2 2
  1349.0608 2 2
  1357.5162 1 1
  1362.4653 2 2
  1367.9315 2 2
  1373.5332 2 2
  1373.8607 2 2
  1384.4214 2 2
  1389.1630 2 2
  1397.8052 2 2
  1418.0580 2 2
  1419.3317 2 2
  1419.7332 2 2
  1420.1661 2 2
  1424.0491 2 2
  1426.4760 1 1
  1438.6262 2 2
  1456.5891 2 2
  1460.6533 2 2
  1489.8892 2 2
  1493.6818 2 2
  1496.3000 2 2
//