ACCESSION: MSBNK-BS-BS003596
RECORD_TITLE: Artocaprin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$FOCUSED_ION: PRECURSOR_M/Z 435.1814
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0029100000-b05a8e20e23cb267e253
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  109.0295 76 76
  121.0299 40 40
  227.0704 36 36
  233.0815 59 59
  243.0685 11 11
  255.0653 66 66
  256.0703 11 11
  283.0982 7 7
  297.0427 10 10
  298.1207 144 144
  299.1231 31 31
  313.1448 999 999
  314.1480 170 170
  315.1501 14 14
  323.0561 25 25
  323.0901 8 8
  324.0991 8 8
  325.1451 48 48
  326.1474 12 12
  333.1154 15 15
  338.1141 37 37
  349.1066 10 10
  351.0878 47 47
  352.0901 9 9
  361.1482 8 8
  366.1120 88 88
  367.1170 21 21
  377.1028 28 28
  391.1937 11 11
  417.1738 9 9
  435.1814 157 157
  436.1825 37 37
  437.1909 7 7
//