(S)-(+)-2-(anilinomethyl)pyrrolidine; MS2; Q-Tof; [M+H]+

2008.7.25 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT104680
RECORD_TITLE (S)-(+)-2-(anilinomethyl)pyrrolidine; MS2; Q-Tof; [M+H]+
DATE 2008.7.25
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME (S)-(+)-2-(anilinomethyl)pyrrolidine
CH$ NAME (S)-(+)-N-(2-Pyrrolidinomethyl)aniline
CH$ NAME (2S)-Phenylpyrrolidin-2-ylmethylamine
CH$ NAME N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Pyrrolidine
CH$ FORMULA C11H16N2
CH$ EXACT_MASS 176.26
CH$ LINK CAS 64030-44-0
CH$ SMILES C1CC(NC1)CNC2=CC=CC=C2
CH$ IUPAC InChI=1/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 177.13914
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
84.0802
5004
999
177.1391
626.9
125

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