ACCESSION: MSBNK-Eawag-EA281912
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-000i-0900000000-7e97a70667ac10ccf4d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
58.0651 C3H8N+ 1 58.0651 -0.61
70.0652 C4H8N+ 1 70.0651 0.92
104.0495 C7H6N+ 1 104.0495 0.23
117.0573 C8H7N+ 1 117.0573 -0.35
118.0652 C8H8N+ 1 118.0651 0.29
119.073 C8H9N+ 1 119.073 0.33
121.0447 C8H6F+ 1 121.0448 -0.87
127.0354 C7H5F2+ 1 127.0354 0.37
128.0494 C9H6N+ 1 128.0495 -0.28
140.0307 C7H4F2N+ 1 140.0306 0.49
141.0511 C8H7F2+ 1 141.051 0.33
145.026 C7H4F3+ 1 145.026 0.34
148.0557 C9H7FN+ 1 148.0557 0.11
151.0353 C9H5F2+ 1 151.0354 -0.35
160.037 C7H5F3N+ 1 160.0369 0.62
161.0449 C7H6F3N+ 1 161.0447 1.27
162.0524 C7H7F3N+ 1 162.0525 -0.56
166.0464 C9H6F2N+ 1 166.0463 0.59
168.062 C9H8F2N+ 1 168.0619 0.23
171.0414 C9H6F3+ 1 171.0416 -1.29
172.0369 C8H5F3N+ 1 172.0369 0.11
173.0319 C7H4F3N2+ 1 173.0321 -1.32
174.0525 C8H7F3N+ 1 174.0525 -0.12
186.0526 C9H7F3N+ 1 186.0525 0.37
187.0599 C9H8F3N+ 1 187.0603 -2.17
188.0684 C9H9F3N+ 1 188.0682 1.06
200.0682 C10H9F3N+ 1 200.0682 -0.05
201.0639 C9H8F3N2+ 1 201.0634 2.29
202.0842 C10H11F3N+ 1 202.0838 2.18
212.0676 C11H9F3N+ 1 212.0682 -2.88
214.084 C11H11F3N+ 1 214.0838 1.03
229.0947 C11H12F3N2+ 1 229.0947 -0.08
231.1105 C11H14F3N2+ 1 231.1104 0.65
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0494 25923.2 4
58.0651 32058.5 6
70.0652 105005.6 20
104.0495 28313.7 5
117.0573 55884.8 10
118.0652 216960.4 41
119.073 725384.6 138
121.0447 37681.7 7
127.0354 146086 27
128.0494 42795.1 8
140.0307 24884.5 4
141.0511 130116.2 24
145.026 73319.1 14
148.0557 304625.3 58
151.0353 42827.7 8
160.037 70878.8 13
161.0449 37651.4 7
162.0524 38870.8 7
166.0464 194451.2 37
168.062 386004.2 73
171.0414 15779.7 3
172.0369 119462.4 22
173.0319 34845.7 6
174.0525 280013 53
186.0526 210095.2 40
187.0599 27573.3 5
188.0684 5218539.7 999
200.0682 125252.2 23
201.0639 26158.7 5
202.0842 21812.4 4
212.0676 12841.8 2
214.084 47454.6 9
229.0947 82883.6 15
231.1105 176124.3 33
//
