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MassBank Record: BML00833

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

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

ACCESSION: BML00833
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 0.211

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 1.548
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 118
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-b89cbd85a6ff9803f3d3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  103.0545 49 65
  105.0682 78 103
  115.0538 627 829
  116.0576 53 70
  116.0637 51 67
  117.0574 755 998
  117.0846 21 28
  118.0653 756 999
  118.0951 37 49
  127.0528 66 87
  128.0481 34 45
  130.0661 208 275
  131.0756 73 96
  132.0795 230 304
  140.0459 21 28
  142.0667 120 159
  143.0716 257 340
  144.08 67 89
//

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