ACCESSION: MSBNK-Eawag-EA281906
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 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
//
