ACCESSION: MSBNK-BS-BS003598
RECORD_TITLE: Artocaprin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Artocaprin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₆H₂₈O₆
CH$EXACT_MASS: 436.1886
CH$SMILES: C(C(C([H])([H])[H])(/C(=C(/C1=C(C(=C2C(=C1O[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])OC([H])([H])[H])\[H])/[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
CH$LINK: CAS 7608-44-8
CH$LINK: INCHIKEY KRGDFVQWQJIMEK-RMKNXTFCSA-N
CH$LINK: PUBCHEM CID:5458461

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.23
AC$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 1596 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 435.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0191000000-bd435bd5fa1fd964bc2a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  109.0287 131 131
  121.0308 43 43
  133.0290 76 76
  175.0021 44 44
  227.0714 60 60
  230.0590 41 41
  233.0821 97 97
  243.0659 172 172
  244.0702 48 48
  255.0657 999 999
  256.0686 144 144
  257.0719 31 31
  268.0338 33 33
  280.0341 81 81
  283.0960 100 100
  291.0313 34 34
  297.1118 66 66
  298.1201 95 95
  299.1230 34 34
  308.0328 55 55
  313.1421 39 39
  323.0940 97 97
  351.0915 62 62
  359.0965 28 28
//