ACCESSION: MSBNK-Washington_State_Univ-BML00931
RECORD_TITLE: Homoharringtonine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 298
MS$FOCUSED_ION: PRECURSOR_M/Z 546.2698
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00mk-0190000000-35373508e975670b5515
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  107.0847 48 24
  109.0631 71 35
  109.0694 50 25
  111.0777 22 11
  120.0804 30 15
  123.0795 94 47
  126.0898 75 37
  149.0521 34 17
  149.0633 36 18
  150.0898 477 238
  159.0488 20 10
  161.0604 21 10
  165.0695 33 16
  167.1085 28 14
  173.0515 32 16
  173.0632 25 12
  176.0694 207 103
  176.0923 31 15
  181.0984 40 20
  185.0564 22 11
  187.074 32 16
  191.0853 47 23
  195.0808 24 12
  197.0946 35 17
  207.0752 34 17
  208.1144 36 18
  209.0554 25 12
  209.1029 24 12
  211.0693 70 35
  211.1091 24 12
  213.0878 23 11
  214.0818 49 24
  215.0685 86 43
  216.0997 33 16
  219.0769 31 15
  223.0712 167 83
  223.1083 121 60
  225.084 76 38
  226.0824 311 155
  226.124 50 25
  227.0545 27 13
  227.093 484 241
  229.0882 46 23
  229.1059 143 71
  230.1176 52 26
  236.076 34 17
  236.1063 83 41
  237.0871 68 34
  238.0637 22 11
  238.0853 107 53
  238.1205 50 25
  239.0711 41 20
  240.0735 27 13
  240.0986 386 193
  240.1272 46 23
  240.1597 20 10
  241.0769 44 22
  242.0785 80 40
  249.09 74 37
  250.0946 55 27
  251.1016 429 214
  252.067 25 12
  252.0839 27 13
  252.0993 58 29
  253.0887 56 28
  253.1013 172 86
  254.1154 131 65
  255.0951 93 46
  255.1113 25 12
  256.0897 23 11
  266.1148 635 317
  267.1217 410 204
  268.0957 98 49
  268.1303 157 78
  269.1092 32 16
  269.1239 23 11
  270.1136 127 63
  281.1147 59 29
  282.1118 52 26
  283.1187 118 59
  284.1245 287 143
  296.1201 44 22
  298.1414 2003 999
  298.194 107 53
  298.2286 34 17
  298.3081 28 14
  299.1139 23 11
  316.1493 137 68
  546.2657 34 17
//