ACCESSION: MSBNK-Washington_State_Univ-BML00823
RECORD_TITLE: Abrine; 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 0.211

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 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 1.548
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 146
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00l2-0900000000-891f3e2c61fbac1d5131
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.0505 96 51
  115.0568 107 57
  117.0562 55 29
  117.0612 61 32
  117.0678 59 31
  117.0758 51 27
  118.0653 1028 545
  118.0976 41 22
  127.0554 27 14
  130.0658 97 51
  131.0725 26 14
  132.08 1771 940
  132.1042 36 19
  132.1169 52 28
  132.1866 27 14
  142.0652 103 55
  143.0728 147 78
  144.0391 29 15
  144.0797 589 312
  146.0597 1883 999
  146.0931 87 46
  146.1121 46 24
  146.1731 33 18
  160.0726 34 18
  170.0584 184 98
  173.1023 26 14
  173.1135 30 16
  188.0711 291 154
//