MassBank Record: MSBNK-Eawag-EQ303755
ACCESSION: MSBNK-Eawag-EQ303755
RECORD_TITLE: Bromofenoxim; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3037
CH$NAME: Bromofenoxim
CH$NAME: 2,6-dibromo-4-[[(2,4-dinitrophenoxy)amino]methylidene]cyclohexa-2, 5-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H7Br2N3O6
CH$EXACT_MASS: 458.87016
CH$SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O/N=C/C2=CC(=C(C(=C2)Br)O)Br
CH$IUPAC: InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+
CH$LINK: CAS
13181-17-4
CH$LINK: PUBCHEM
CID:86287521
CH$LINK: INCHIKEY
XTFNPKDYCLFGPV-OMCISZLKSA-N
CH$LINK: CHEMSPIDER
10468811
AC$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 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 183.0047
MS$FOCUSED_ION: PRECURSOR_M/Z 457.8629
MS$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 1.9.6
PK$SPLASH: splash10-004i-9400000000-82d5ce007c66158cd433
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9987 C3NO- 1 65.9985 1.86
67.0189 C4H3O- 1 67.0189 -0.27
68.9982 C3HO2- 1 68.9982 0.39
69.0345 C4H5O- 1 69.0346 -0.56
78.9189 Br- 1 78.9189 0.18
95.0139 C5H3O2- 1 95.0139 0.39
97.0295 C5H5O2- 1 97.0295 -0.34
109.017 C5H3NO2- 1 109.0169 0.76
123.0088 C6H3O3- 1 123.0088 0.67
125.0119 C5H3NO3- 1 125.0118 0.79
153.0068 C6H3NO4- 1 153.0068 0.48
183.0047 C6H3N2O5- 1 183.0047 -0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
65.9987 803.5 3
67.0189 6625.2 29
68.9982 3957.1 17
69.0345 1990.7 8
78.9189 227979.2 999
95.0139 41644.2 182
97.0295 1619.9 7
109.017 1057.1 4
123.0088 56586.9 247
125.0119 10836.9 47
153.0068 31215.8 136
183.0047 47205.9 206
//
system version 2.2.8-SNAPSHOT