ACCESSION: MSBNK-BS-BS003600
RECORD_TITLE: Artocaprin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 435.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0bt9-0095000000-af0abacc4b61c8c1f999
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  109.0297 179 179
  121.0296 57 57
  133.0299 39 39
  177.0953 25 25
  227.0724 74 74
  233.0812 274 274
  234.0855 40 40
  243.0660 197 197
  244.0666 56 56
  255.0663 999 999
  256.0687 194 194
  267.0659 67 67
  280.0319 28 28
  283.0962 79 79
  297.0394 44 44
  297.1132 62 62
  298.1207 554 554
  299.1218 128 128
  308.0340 55 55
  309.1136 30 30
  313.1438 642 642
  314.1470 122 122
  323.0571 83 83
  323.0918 108 108
  324.0945 29 29
  325.1469 35 35
  333.1115 36 36
  338.1183 84 84
  349.1098 53 53
  351.0869 172 172
  352.0939 28 28
  359.0961 26 26
  365.1016 31 31
  366.1098 56 56
  377.1007 101 101
//