MassBank Record: BML00813

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Abrine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: BML00813
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 0.211

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

MS$FOCUSED_ION: BASE_PEAK 188
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0019-0900000000-cfa69a3993463b4e82b0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0517 24 14
  117.0547 32 19
  118.0633 114 67
  132.08 1270 749
  132.1129 47 28
  132.1299 26 15
  144.0796 190 112
  146.0589 847 499
  146.0898 23 14
  170.0573 66 39
  173.1064 56 33
  188.069 1695 999
  188.0947 41 24
  188.1061 64 38
  188.1317 23 14
  188.193 22 13
  219.1106 78 46
//