MassBank Record: EA281910



 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281910
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2819

CH$NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H13F3N2 CH$EXACT_MASS: 230.1031 CH$SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1 CH$IUPAC: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 CH$LINK: CAS 15532-75-9 CH$LINK: PUBCHEM CID:4296 CH$LINK: INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4145
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 231.1108 MS$FOCUSED_ION: PRECURSOR_M/Z 231.1104 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0390000000-5d497f0db5ab2ddad686 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.92 119.0732 C8H9N+ 1 119.073 1.84 168.0622 C9H8F2N+ 1 168.0619 1.77 172.0366 C8H5F3N+ 1 172.0369 -1.63 174.0526 C8H7F3N+ 1 174.0525 0.69 186.0525 C9H7F3N+ 1 186.0525 0.11 188.0683 C9H9F3N+ 1 188.0682 0.9 200.0682 C10H9F3N+ 1 200.0682 0.4 202.0837 C10H11F3N+ 1 202.0838 -0.74 211.1041 C11H13F2N2+ 1 211.1041 -0.05 214.084 C11H11F3N+ 1 214.0838 1.12 229.0949 C11H12F3N2+ 1 229.0947 0.83 231.1107 C11H14F3N2+ 1 231.1104 1.52 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 70.0652 76935.3 7 119.0732 30040.8 3 168.0622 25650.8 2 172.0366 12493.2 1 174.0526 30135.6 3 186.0525 64166.4 6 188.0683 3688341.3 378 200.0682 28261.7 2 202.0837 17065 1 211.1041 61743.6 6 214.084 85122.6 8 229.0949 376110.3 38 231.1107 9735495.6 999 //