MassBank Record: EA281914



 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281914
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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-0910000000-34b89ac785b2830f7216 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.79 119.0731 C8H9N+ 1 119.073 1.34 166.0464 C9H6F2N+ 1 166.0463 0.59 168.0616 C9H8F2N+ 1 168.0619 -2.27 170.0775 C9H10F2N+ 1 170.0776 -0.6 172.0372 C8H5F3N+ 1 172.0369 1.86 173.0457 C8H5N4O+ 1 173.0458 -0.27 174.0526 C8H7F3N+ 1 174.0525 0.29 186.0526 C9H7F3N+ 1 186.0525 0.75 188.0683 C9H9F3N+ 1 188.0682 0.48 200.0682 C10H9F3N+ 1 200.0682 0.2 201.0634 C9H8F3N2+ 1 201.0634 0.1 211.1042 C11H13F2N2+ 1 211.1041 0.18 212.0683 C11H9F3N+ 1 212.0682 0.8 214.0838 C11H11F3N+ 1 214.0838 0.04 231.1093 C11H14F3N2+ 1 231.1104 -4.45 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.0651 6420.2 1 119.0731 11815.2 2 166.0464 24736.4 4 168.0616 9650.8 1 170.0775 25469.5 4 172.0372 11678.4 2 173.0457 6902 1 174.0526 83340.3 15 186.0526 94830.7 17 188.0683 5495449.5 999 200.0682 245551.6 44 201.0634 54300.9 9 211.1042 352476.3 64 212.0683 31593.8 5 214.0838 168039.6 30 231.1093 7023.1 1 //