MassBank Record: EA281913



 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281913
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-00kr-0900000000-4393838c8bb3f30d726f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.79 58.0651 C3H8N+ 1 58.0651 -0.1 70.0651 C4H8N+ 1 70.0651 0.2 91.0542 C7H7+ 1 91.0542 0.04 92.062 C7H8+ 1 92.0621 -0.13 93.0572 C6H7N+ 1 93.0573 -0.76 104.0495 C7H6N+ 1 104.0495 0.33 117.0573 C8H7N+ 1 117.0573 0.42 118.0652 C8H8N+ 1 118.0651 0.29 119.073 C8H9N+ 1 119.073 0.41 121.0448 C8H6F+ 1 121.0448 -0.04 127.0354 C7H5F2+ 1 127.0354 0.21 128.0495 C9H6N+ 1 128.0495 0.19 129.0448 C8H5N2+ 1 129.0447 0.35 140.0307 C7H4F2N+ 1 140.0306 0.56 141.0511 C8H7F2+ 1 141.051 0.26 142.0465 C7H6F2N+ 1 142.0463 1.39 145.026 C7H4F3+ 1 145.026 -0.01 146.0338 C7H5F3+ 1 146.0338 0.03 148.0557 C9H7FN+ 1 148.0557 0.11 151.0353 C9H5F2+ 1 151.0354 -0.35 160.0368 C7H5F3N+ 1 160.0369 -0.31 161.0446 C7H6F3N+ 1 161.0447 -0.34 162.0525 C7H7F3N+ 1 162.0525 0.12 166.0463 C9H6F2N+ 1 166.0463 -0.01 168.0619 C9H8F2N+ 1 168.0619 -0.01 171.0417 C9H6F3+ 1 171.0416 0.52 172.0369 C8H5F3N+ 1 172.0369 0.17 173.0322 C7H4F3N2+ 1 173.0321 0.24 174.0525 C8H7F3N+ 1 174.0525 0.23 186.0526 C9H7F3N+ 1 186.0525 0.43 187.0605 C9H8F3N+ 1 187.0603 0.67 188.0683 C9H9F3N+ 1 188.0682 0.74 200.0683 C10H9F3N+ 1 200.0682 0.6 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 56.0495 14707.8 6 58.0651 17988.5 8 70.0651 54118.6 24 91.0542 38555.3 17 92.062 11349.2 5 93.0572 13269.9 6 104.0495 77666.1 35 117.0573 93973.9 42 118.0652 636065.3 289 119.073 730868.7 332 121.0448 65616.3 29 127.0354 299486.1 136 128.0495 79488.3 36 129.0448 17168.4 7 140.0307 55075.8 25 141.0511 193895.7 88 142.0465 17407.6 7 145.026 297744.4 135 146.0338 22923.9 10 148.0557 418009.7 190 151.0353 78293.3 35 160.0368 90219.2 41 161.0446 81132.7 36 162.0525 48900.4 22 166.0463 237469.2 108 168.0619 392719.2 178 171.0417 24682.5 11 172.0369 136781.3 62 173.0322 54545.8 24 174.0525 274799.9 125 186.0526 211352.4 96 187.0605 40243.5 18 188.0683 2194916.6 999 200.0683 51711.8 23 //