ACCESSION: MSBNK-Eawag-EA281911
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-000i-0930000000-4deae6ba2b0dd6917c97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
58.0651 C3H8N+ 1 58.0651 -0.79
70.0652 C4H8N+ 1 70.0651 1.06
119.073 C8H9N+ 1 119.073 0.5
127.0354 C7H5F2+ 1 127.0354 0.45
141.051 C8H7F2+ 1 141.051 -0.59
148.0554 C9H7FN+ 1 148.0557 -1.85
162.0532 C7H7F3N+ 1 162.0525 4.32
166.0463 C9H6F2N+ 1 166.0463 0.29
168.0619 C9H8F2N+ 1 168.0619 0.11
172.0367 C8H5F3N+ 1 172.0369 -1.22
174.0527 C8H7F3N+ 1 174.0525 1.26
186.0526 C9H7F3N+ 1 186.0525 0.32
188.0684 C9H9F3N+ 1 188.0682 1.01
200.0683 C10H9F3N+ 1 200.0682 0.7
201.0641 C9H8F3N2+ 1 201.0634 3.48
202.084 C10H11F3N+ 1 202.0838 1.09
211.1043 C11H13F2N2+ 1 211.1041 0.8
214.0839 C11H11F3N+ 1 214.0838 0.28
229.0949 C11H12F3N2+ 1 229.0947 0.74
231.1108 C11H14F3N2+ 1 231.1104 1.86
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.0495 21369.6 3
58.0651 13312 2
70.0652 145508.1 22
119.073 258085.7 39
127.0354 17019.1 2
141.051 27203.6 4
148.0554 59492 9
162.0532 12718.4 1
166.0463 81199.9 12
168.0619 152594.4 23
172.0367 60921.9 9
174.0527 133043 20
186.0526 134833.6 20
188.0684 6551234.8 999
200.0683 99670.3 15
201.0641 16343.4 2
202.084 33052.5 5
211.1043 43080.8 6
214.0839 111006.8 16
229.0949 389946.7 59
231.1108 2190456.8 334
//
