ACCESSION: MSBNK-Eawag-EQ00414506
RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4145
CH$NAME: 3-(Trifluoromethyl)aniline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6F3N
CH$EXACT_MASS: 161.0452339
CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F
CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
CH$LINK: CAS 98-16-8
CH$LINK: PUBCHEM CID:7375
CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7097
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.806 min
MS$FOCUSED_ION: BASE_PEAK 162.0523
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0006-7900000000-bf677e1c5ca3748a1b8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.35
  92.0495 C6H6N+ 1 92.0495 0.54
  93.0572 C6H7N+ 1 93.0573 -0.95
  125.0196 C7H3F2+ 1 125.0197 -1.15
  142.0462 C7H6F2N+ 1 142.0463 -0.93
  145.0258 C7H4F3+ 1 145.026 -1.3
  162.0523 C7H7F3N+ 1 162.0525 -1.26
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0385 152172 30
  92.0495 61054.2 12
  93.0572 4993395 999
  125.0196 112458.4 22
  142.0462 2237561.5 447
  145.0258 3222261.5 644
  162.0523 771515.1 154
//
