MassBank Record: EA281906



 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281906
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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-0900000000-e9e4676d17a2d25cc60a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.58 58.0652 C3H8N+ 1 58.0651 0.76 70.0651 C4H8N+ 1 70.0651 0.2 104.0494 C7H6N+ 1 104.0495 -0.92 117.0575 C8H7N+ 1 117.0573 1.7 118.0652 C8H8N+ 1 118.0651 0.38 119.073 C8H9N+ 1 119.073 0.08 121.0449 C8H6F+ 1 121.0448 0.7 127.0355 C7H5F2+ 1 127.0354 0.61 128.0494 C9H6N+ 1 128.0495 -0.9 140.0302 C7H4F2N+ 1 140.0306 -3.16 141.0511 C8H7F2+ 1 141.051 0.62 145.0257 C7H4F3+ 1 145.026 -1.53 148.0558 C9H7FN+ 1 148.0557 0.72 151.0353 C9H5F2+ 1 151.0354 -0.81 160.0365 C7H5F3N+ 1 160.0369 -2.25 161.0447 C7H6F3N+ 1 161.0447 0.4 162.0528 C7H7F3N+ 1 162.0525 1.54 166.0462 C9H6F2N+ 1 166.0463 -0.43 168.0619 C9H8F2N+ 1 168.0619 -0.31 172.0369 C8H5F3N+ 1 172.0369 0.06 174.0526 C8H7F3N+ 1 174.0525 0.57 186.0526 C9H7F3N+ 1 186.0525 0.54 187.0597 C9H8F3N+ 1 187.0603 -3.66 188.0682 C9H9F3N+ 1 188.0682 0.32 200.0682 C10H9F3N+ 1 200.0682 0.15 201.0643 C9H8F3N2+ 1 201.0634 4.28 214.0841 C11H11F3N+ 1 214.0838 1.35 229.0943 C11H12F3N2+ 1 229.0947 -1.7 231.1111 C11H14F3N2+ 1 231.1104 3.12 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 56.0496 39032.3 5 58.0652 20550.3 2 70.0651 146350.2 19 104.0494 39820.5 5 117.0575 64050.7 8 118.0652 319121.8 43 119.073 1042088.8 140 121.0449 54632.6 7 127.0355 202481.1 27 128.0494 55653.3 7 140.0302 28558.6 3 141.0511 199356.8 26 145.0257 112468.1 15 148.0558 475924.5 64 151.0353 61882.5 8 160.0365 99735.2 13 161.0447 29390.8 3 162.0528 64472.9 8 166.0462 295190.8 39 168.0619 585092.1 78 172.0369 167336.3 22 174.0526 403933 54 186.0526 341954.4 46 187.0597 41405.4 5 188.0682 7404604.6 999 200.0682 237270.6 32 201.0643 23129.2 3 214.0841 42152.8 5 229.0943 126950.5 17 231.1111 353443.3 47 //