ACCESSION: MSBNK-Washington_State_Univ-BML00357
RECORD_TITLE: Eserine; 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 0.438

CH$NAME: Eserine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₁N₃O₂
CH$EXACT_MASS: 275.163377
CH$SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)
CH$LINK: CAS 57-47-6
CH$LINK: CHEMSPIDER 4646
CH$LINK: PUBCHEM CID:4811
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-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 3.215
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 162
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-6c36e5d02ce2883916d7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  146.0576 31 30
  147.0627 54 52
  160.0715 25 24
  161.0808 44 42
  162.0896 1041 999
  162.1255 29 28
  176.1056 180 173
  188.1021 37 36
  188.1128 24 23
  219.114 36 35
//