ACCESSION: MSBNK-LCSB-LU040153
RECORD_TITLE: Hydroxyflutamide; 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 401
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4455
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4452
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hydroxyflutamide
CH$NAME: 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11F3N2O4
CH$EXACT_MASS: 292.0671
CH$SMILES: CC(C)(O)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
CH$LINK: CAS
5394-20-7
CH$LINK: KEGG
C14204
CH$LINK: PUBCHEM
CID:91649
CH$LINK: INCHIKEY
YPQLFJODEKMJEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82752
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 16.807 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 291.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0598
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 112623782.4551
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-0090000000-b3f608fe6725c9234a29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -0.27
70.9939 C3FO- 1 70.9939 -0.21
74.0036 C5N- 1 74.0036 -0.21
77.0145 C4HN2- 2 77.0145 0.1
86.9888 C3FO2- 2 86.9888 -0.19
89.0144 C5HN2- 2 89.0145 -0.94
93.0095 C4HN2O- 2 93.0094 0.24
101.0145 C6HN2- 3 101.0145 -0.27
111.0001 C4FN2O- 2 111 0.88
119.025 C6H3N2O- 2 119.0251 -0.71
135.0125 C7H2FNO- 3 135.0126 -0.37
151.0078 C7H2FNO2- 4 151.0075 1.64
154.0106 C7H2F2NO- 4 154.011 -2.82
155.0188 C7H3F2NO- 3 155.0188 0.17
159.0295 C7H4F3N- 2 159.0301 -3.81
165.0105 C7H2FN2O2- 4 165.0106 -0.49
175.025 C7H4F3NO- 4 175.025 -0.37
205.0229 C7H4F3N2O2- 3 205.023 -0.88
206.0068 C7H3F3NO3- 3 206.0071 -1.13
291.0597 C11H10F3N2O4- 1 291.0598 -0.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.9985 647199.1 10
70.9939 186509.1 3
74.0036 305475.4 4
77.0145 305371.8 4
86.9888 798710.3 12
89.0144 66038.4 1
93.0095 211760.3 3
101.0145 223487.5 3
111.0001 95030.8 1
119.025 144385.5 2
135.0125 177373.3 2
151.0078 70621.5 1
154.0106 92539.4 1
155.0188 332922.2 5
159.0295 72247.5 1
165.0105 570617.8 9
175.025 2911608.2 47
205.0229 61437824 999
206.0068 993060.2 16
291.0597 311920.8 5
//
