ACCESSION: MSBNK-Washington_State_Univ-BML00927
RECORD_TITLE: Anisomycin; 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 0.387

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 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$SPLASH: splash10-00di-0900000000-41259de0e04f338da63c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  102.046 47 16
  103.0541 40 14
  105.0667 25 9
  105.0732 23 8
  106.0419 25 9
  107.0483 31 11
  114.9493 23 8
  115.0515 129 45
  116.0614 37 13
  117.0581 21 7
  117.0686 31 11
  118.0635 47 16
  121.0648 2863 999
  121.08 36 13
  121.0922 31 11
  121.1009 44 15
  121.1107 33 12
  121.126 21 7
  121.1663 56 20
  127.0495 21 7
  127.0575 35 12
  128.0598 102 36
  129.0687 26 9
  130.0634 34 12
  131.0717 32 11
  132.0565 31 11
  135.0749 40 14
  144.0568 116 40
  145.0664 43 15
  146.0655 41 14
  147.0802 59 21
  156.0495 20 7
  156.08 58 20
  158.056 26 9
  172.0847 21 7
  173.0784 26 9
//