ACCESSION: MSBNK-LCSB-LU115652
RECORD_TITLE: 3-Trifluoromethyl-4-nitrophenol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1156
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4071
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Trifluoromethyl-4-nitrophenol
CH$NAME: 4-nitro-3-(trifluoromethyl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₄F₃NO₃
CH$EXACT_MASS: 207.0143
CH$SMILES: OC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H
CH$LINK: CAS 88-30-2
CH$LINK: PUBCHEM CID:6931
CH$LINK: INCHIKEY ZEFMBAFMCSYJOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6665

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.544 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 206.0069
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 166123035.0645
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 2.99.2

PK$SPLASH: splash10-0a4i-0190000000-d3bfa0607fa6c3ed4fb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.25
  70.9939 C3FO- 1 70.9939 0.22
  74.0036 C5N- 1 74.0036 0.3
  94.0098 C5HFN- 2 94.0099 -0.31
  120.0091 C6H2NO2- 2 120.0091 -0.12
  128.0081 C6H2F2O- 2 128.0079 1.2
  160.0141 C7H3F3O- 1 160.0141 -0.57
  176.0091 C7H3F3O2- 1 176.0091 -0.05
  206.0069 C7H3F3NO3- 1 206.0071 -0.73
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.9985 251947.7 2
  70.9939 189134.5 2
  74.0036 330995.1 3
  94.0098 107205.7 1
  120.0091 596473.9 7
  128.0081 120915.8 1
  160.0141 403702 4
  176.0091 11779212 139
  206.0069 84340112 999
//