ACCESSION: MSBNK-Washington_State_Univ-BML00843
RECORD_TITLE: Abrine; 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 0.210

CH$NAME: Abrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄N₂O₂
CH$EXACT_MASS: 218.105528
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$LINK: PUBCHEM CID:914
CH$LINK: INCHIKEY CZCIKBSVHDNIDH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40967027

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 1.537
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 217
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0982
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0590000000-c87a2ed1d843fa77df88
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  116.0504 1821 369
  116.0807 38 8
  116.1504 28 6
  129.0573 73 15
  130.066 94 19
  142.0653 556 113
  173.0113 112 23
  173.1023 45 9
  173.1131 28 6
  186.0557 300 61
  198.6384 36 7
  216.929 34 7
  216.9994 148 30
  217.0978 4932 999
//