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MassBank Record: BML00347

Eserine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00347
RECORD_TITLE: Eserine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-03xr-0950000000-87532e3269512fddef71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  160.0723 36 31
  162.0911 1148 999
  162.1168 35 30
  162.1287 29 25
  162.1423 21 18
  162.2102 25 22
  176.1071 164 143
  188.1057 44 38
  219.1109 812 707
  219.1499 33 29
  233.1265 87 76
  233.144 21 18
//

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