MassBank Record: MSBNK-Washington_State_Univ-BML00813
ACCESSION: MSBNK-Washington_State_Univ-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: 218.105528
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 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
//