ACCESSION: MSBNK-Eawag-EA281907
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00kr-0900000000-a49726c40626520bbd8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -2.78
58.065 C3H8N+ 1 58.0651 -1.48
70.0653 C4H8N+ 1 70.0651 1.92
91.054 C7H7+ 1 91.0542 -2.49
92.0624 C7H8+ 1 92.0621 4.11
93.0573 C6H7N+ 1 93.0573 -0.44
104.0496 C7H6N+ 1 104.0495 0.81
117.0574 C8H7N+ 1 117.0573 0.93
118.0652 C8H8N+ 1 118.0651 0.54
119.073 C8H9N+ 1 119.073 0.75
121.0449 C8H6F+ 1 121.0448 0.79
127.0355 C7H5F2+ 1 127.0354 0.68
128.0494 C9H6N+ 1 128.0495 -0.67
129.0443 C8H5N2+ 1 129.0447 -3.52
140.0307 C7H4F2N+ 1 140.0306 0.7
141.0511 C8H7F2+ 1 141.051 0.12
142.0464 C7H6F2N+ 1 142.0463 1.18
145.026 C7H4F3+ 1 145.026 -0.01
146.0339 C7H5F3+ 1 146.0338 0.51
148.0558 C9H7FN+ 1 148.0557 0.51
151.0354 C9H5F2+ 1 151.0354 -0.15
160.0371 C7H5F3N+ 1 160.0369 1.31
161.0446 C7H6F3N+ 1 161.0447 -0.78
162.0528 C7H7F3N+ 1 162.0525 1.48
166.0463 C9H6F2N+ 1 166.0463 0.35
168.062 C9H8F2N+ 1 168.0619 0.34
171.0417 C9H6F3+ 1 171.0416 0.46
172.0369 C8H5F3N+ 1 172.0369 0.52
173.032 C7H4F3N2+ 1 173.0321 -0.69
174.0525 C8H7F3N+ 1 174.0525 0
186.0527 C9H7F3N+ 1 186.0525 1.18
188.0683 C9H9F3N+ 1 188.0682 0.53
200.0681 C10H9F3N+ 1 200.0682 -0.3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0493 30689.5 8
58.065 31966.7 8
70.0653 74352.8 20
91.054 57476.5 15
92.0624 32395.3 8
93.0573 39865.8 11
104.0496 148710.6 41
117.0574 149856.7 41
118.0652 1088932.2 301
119.073 1272265.6 352
121.0449 105411.4 29
127.0355 521295.8 144
128.0494 157240.6 43
129.0443 33932.8 9
140.0307 106323.7 29
141.0511 340126.7 94
142.0464 46335.3 12
145.026 565734.9 156
146.0339 36438.6 10
148.0558 782745.4 216
151.0354 147250.5 40
160.0371 173504.9 48
161.0446 139438.7 38
162.0528 116586.9 32
166.0463 455131.8 126
168.062 727652.1 201
171.0417 38595.1 10
172.0369 224373.7 62
173.032 128715.1 35
174.0525 431082.4 119
186.0527 358771.1 99
188.0683 3603906.8 999
200.0681 72046.7 19
//
