MassBank Record: BML00857

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Abrine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: BML00857
RECORD_TITLE: Abrine; 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 0.210

CH$NAME: Abrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.10552799999999251667759381234645843505859375
CH$SMILES: CNC(CC1=CNC2=CC=CC=C21)C(=O)O
CH$IUPAC: InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)
CH$LINK: CAS 526-31-8
CH$LINK: CHEMSPIDER 890
CH$LINK: COMPTOX DTXSID40967027
CH$LINK: INCHIKEY CZCIKBSVHDNIDH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:914

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 NEGATIVE
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 1.537
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 116
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0982
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-3ac59215a94fc713e8b4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  112.9865 55 39
  116.051 1401 999
  116.0864 42 30
  116.1513 27 19
  142.0639 119 85
  171.1001 39 28
  186.4788 22 16
//