ACCESSION: MSBNK-LCSB-LU016153
RECORD_TITLE: Flutamide; LC-ESI-QFT; MS2; CE: 45; 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 161
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4286
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4284
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Flutamide
CH$NAME: 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁F₃N₂O₃
CH$EXACT_MASS: 276.0722
CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
CH$LINK: CAS 37209-54-4
CH$LINK: KEGG C07653
CH$LINK: PUBCHEM CID:3397
CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3280

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.509 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 275.0649
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0649
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 164352753.5156
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$SPLASH: splash10-0ufr-0190000000-b1763cfd27804b816096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.76
  70.9939 C3FO- 1 70.9939 0.57
  74.0037 C5N- 2 74.0036 0.77
  77.0145 C4HN2- 2 77.0145 -0.1
  86.9888 C3FO2- 2 86.9888 0.18
  91.0188 C6H3O- 2 91.0189 -0.97
  92.0142 C5H2NO- 2 92.0142 -0.08
  93.0094 C4HN2O- 2 93.0094 -0.27
  101.0144 C6HN2- 2 101.0145 -1.02
  119.0249 C6H3N2O- 2 119.0251 -1.93
  126.0161 C6H2F2N- 2 126.0161 0.08
  135.0126 C7H2FNO- 3 135.0126 -0.15
  136.0206 C7H3FNO- 3 136.0204 0.99
  146.0222 C6H3F3N- 1 146.0223 -0.41
  151.0074 C7H2FNO2- 3 151.0075 -0.49
  154.0109 C7H2F2NO- 3 154.011 -0.44
  155.0189 C7H3F2NO- 3 155.0188 0.47
  159.0302 C7H4F3N- 2 159.0301 0.43
  160.038 C7H5F3N- 1 160.038 0.16
  161.9997 C8HFNO2- 3 161.9997 -0.06
  165.0107 C7H2FN2O2- 3 165.0106 0.94
  171.0138 C7H3F2NO2- 3 171.0137 0.5
  173.0094 C7H2F3NO- 3 173.0094 0.25
  174.0171 C7H3F3NO- 3 174.0172 -0.52
  175.0251 C7H4F3NO- 3 175.025 0.37
  176.0091 C7H3F3O2- 2 176.0091 0.42
  182.006 C8H2F2NO2- 3 182.0059 0.41
  186.0172 C8H3F3NO- 3 186.0172 0.14
  190.0122 C7H3F3NO2- 2 190.0121 0.32
  191.0202 C7H4F3NO2- 2 191.02 1.14
  198.0012 C8H2F2NO3- 3 198.0008 1.74
  201.0539 C10H8F3O- 1 201.0533 2.9
  202.0122 C8H3F3NO2- 2 202.0121 0.47
  204.0151 C7H3F3N2O2- 2 204.0152 -0.62
  205.023 C7H4F3N2O2- 2 205.023 -0.38
  206.007 C7H3F3NO3- 3 206.0071 -0.33
  229.0719 C11H10F3NO- 1 229.072 -0.21
  232.0101 C8H3F3N2O3- 2 232.0101 -0.23
  232.0586 C10H9F3NO2- 1 232.0591 -1.99
  235.0452 C9H8F3NO3- 1 235.0462 -3.98
  245.0666 C11H10F3NO2- 1 245.0669 -1.37
  259.0339 C10H6F3N2O3- 1 259.0336 1.02
  275.065 C11H10F3N2O3- 1 275.0649 0.43
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.9985 185717.8 5
  70.9939 38104.7 1
  74.0037 72041 2
  77.0145 78278.3 2
  86.9888 185597.1 5
  91.0188 53130.7 1
  92.0142 80044 2
  93.0094 65668.6 1
  101.0144 79186.7 2
  119.0249 50134.3 1
  126.0161 77292 2
  135.0126 66262.7 1
  136.0206 34492.6 1
  146.0222 81141.4 2
  151.0074 54338.7 1
  154.0109 369986.8 10
  155.0189 87102.8 2
  159.0302 62567.7 1
  160.038 3319113 97
  161.9997 103343.3 3
  165.0107 128476.7 3
  171.0138 360324.6 10
  173.0094 187130.3 5
  174.0171 336647.4 9
  175.0251 830041.4 24
  176.0091 85867.8 2
  182.006 2268139.8 66
  186.0172 904335.4 26
  190.0122 726091.2 21
  191.0202 410676 12
  198.0012 116349.4 3
  201.0539 46659.6 1
  202.0122 33846548 999
  204.0151 34097.5 1
  205.023 16097333 475
  206.007 1171871.5 34
  229.0719 1447352.2 42
  232.0101 1318026.8 38
  232.0586 66334.5 1
  235.0452 45153.4 1
  245.0666 87918.2 2
  259.0339 158621.4 4
  275.065 17496872 516
//