MassBank Record: MSBNK-BS-BS003326
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
//
system version 2.2.6-SNAPSHOT