ACCESSION: MSBNK-Washington_State_Univ-BML00916
RECORD_TITLE: Anisomycin; 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 0.387

CH$NAME: Anisomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₉NO₄
CH$EXACT_MASS: 265.131408
CH$SMILES: CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O
CH$IUPAC: InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
CH$LINK: CAS 22862-76-6
CH$LINK: CHEMSPIDER 2114
CH$LINK: PUBCHEM CID:2199
CH$LINK: INCHIKEY YKJYKKNCCRKFSL-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 2.846
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 121
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0910000000-0bccec9afaa235ef3b9a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  114.9453 47 14
  115.0532 25 8
  117.0725 25 8
  118.0668 28 8
  119.0542 20 6
  121.0644 3302 999
  121.0959 81 25
  121.101 41 12
  121.1168 44 13
  121.1364 25 8
  121.166 48 15
  132.0414 25 8
  132.0594 24 7
  136.0714 22 7
  144.0559 168 51
  145.0633 100 30
  147.0766 136 41
  149.091 60 18
  150.0911 79 24
  158.0576 23 7
  159.0711 26 8
  159.0794 206 62
  159.101 23 7
  161.0939 78 24
  162.0875 22 7
  163.0736 24 7
  163.0963 21 6
  171.0774 74 22
  173.0775 59 18
  176.1012 43 13
  177.0825 23 7
  188.105 213 64
  189.0875 56 17
  206.1158 624 189
  206.1546 24 7
  206.1814 20 6
  224.123 119 36
  266.1274 23 7
  266.14 75 23
//