MassBank Record: EA281905



 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281905
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-000i-0930000000-24ab3d1bec650398d041 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.59 70.0652 C4H8N+ 1 70.0651 1.2 117.0572 C8H7N+ 1 117.0573 -0.6 118.0651 C8H8N+ 1 118.0651 0.04 119.073 C8H9N+ 1 119.073 0.08 141.0513 C8H7F2+ 1 141.051 1.75 148.0564 C9H7FN+ 1 148.0557 4.9 166.0461 C9H6F2N+ 1 166.0463 -1.04 168.062 C9H8F2N+ 1 168.0619 0.34 172.0366 C8H5F3N+ 1 172.0369 -1.34 174.0528 C8H7F3N+ 1 174.0525 1.66 186.0526 C9H7F3N+ 1 186.0525 0.54 188.0683 C9H9F3N+ 1 188.0682 0.8 200.0685 C10H9F3N+ 1 200.0682 1.5 201.063 C9H8F3N2+ 1 201.0634 -2.19 211.1054 C8H14F3N2O+ 1 211.1053 0.64 214.084 C11H11F3N+ 1 214.0838 0.93 229.0949 C11H12F3N2+ 1 229.0947 0.7 231.1103 C11H14F3N2+ 1 231.1104 -0.39 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.0652 28770.3 2 70.0652 233919.8 23 117.0572 30632 3 118.0651 47273.3 4 119.073 434694.3 44 141.0513 29272.9 2 148.0564 87262.5 8 166.0461 84366.9 8 168.062 235504.4 23 172.0366 62848.3 6 174.0528 213497.8 21 186.0526 218795.3 22 188.0683 9844003 999 200.0685 145863.6 14 201.063 29820.6 3 211.1054 48146.8 4 214.084 143353.8 14 229.0949 539370.6 54 231.1103 3307514.6 335 //