MassBank Record: MSBNK-Eawag-EA281914
ACCESSION: MSBNK-Eawag-EA281914
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX
DTXSID10165876
AC$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
//