ACCESSION: MSBNK-Washington_State_Univ-BML00920
RECORD_TITLE: Homoharringtonine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.646

CH$NAME: Homoharringtonine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₃₉NO₉
CH$EXACT_MASS: 545.262482
CH$SMILES: CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
CH$IUPAC: InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
CH$LINK: CAS 26833-87-4
CH$LINK: CHEMSPIDER 3502
CH$LINK: PUBCHEM CID:3628
CH$LINK: INCHIKEY HYFHYPWGAURHIV-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.743
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 546
MS$FOCUSED_ION: PRECURSOR_M/Z 546.2698
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0090080000-2600dd7cb985024c9e36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  120.0751 28 7
  126.0886 56 14
  126.0985 22 6
  150.0894 99 25
  176.0635 48 12
  215.0678 28 7
  226.0816 103 26
  227.0937 113 29
  229.0807 30 8
  240.0998 68 17
  251.1047 107 27
  253.0854 29 7
  255.1042 53 14
  266.113 174 45
  267.1223 27 7
  268.1339 30 8
  269.1223 75 19
  281.1092 26 7
  283.118 35 9
  284.1271 129 33
  298.1416 2887 740
  298.1883 68 17
  298.2187 62 16
  298.264 45 12
  298.305 42 11
  316.1512 173 44
  472.2272 33 8
  546.267 3898 999
//