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MassBank Record: BML00109

Loline; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00109
RECORD_TITLE: Loline; 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 0.049

CH$NAME: Loline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14N2O
CH$EXACT_MASS: 154.110613
CH$SMILES: CN[C@H]1[C@H]2CN3[C@@H]1C(O2)CC3
CH$IUPAC: InChI=1S/C8H14N2O/c1-9-7-6-4-10-3-2-5(11-6)8(7)10/h5-9H,2-4H2,1H3/t5?,6-,7+,8-/m1/s1
CH$LINK: CAS 25161-91-5
CH$LINK: CHEMSPIDER 97039
CH$LINK: PUBCHEM CID:107913
CH$LINK: INCHIKEY OPMNROCQHKJDAQ-KTUCCBJNSA-N
CH$LINK: COMPTOX DTXSID30948022

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 0.361
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 112
MS$FOCUSED_ION: PRECURSOR_M/Z 155.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-0900000000-34b178233880080ed721
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  106.0641 70 27
  108.0821 142 56
  109.0868 27 11
  110.0945 70 27
  111.0915 109 43
  112.0752 2545 999
  112.0939 30 12
  112.1014 44 17
  112.1251 41 16
  112.1468 24 9
  112.1725 44 17
  124.0743 699 274
  126.0895 235 92
  138.0929 42 16
  155.1175 1635 642
//

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