ACCESSION: MSBNK-CASMI_2016-SM845351
RECORD_TITLE: Bifenox free acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8453
CH$NAME: Bifenox free acid
CH$NAME: Bifenox acid
CH$NAME: 5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H7Cl2NO5
CH$EXACT_MASS: 326.97013
CH$SMILES: OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)
CH$LINK: CAS
53774-07-5
CH$LINK: PUBCHEM
CID:148653
CH$LINK: INCHIKEY
IUSYSZLVZMUVDO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
131044
CH$LINK: COMPTOX
DTXSID9073547
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.689 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 325.9629
MS$FOCUSED_ION: PRECURSOR_M/Z 325.9629
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0690000000-1f3dee1ed995b8aed322
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0172 C3HN3- 1 79.0176 -4.93
81.0328 C3H3N3- 1 81.0332 -4.9
95.0126 C3HN3O- 1 95.0125 1.39
97.028 C3H3N3O- 1 97.0282 -1.73
107.0128 C4HN3O- 1 107.0125 2.24
109.0284 C4H3N3O- 1 109.0282 2.07
122.0004 C6H2O3- 1 122.0009 -4.15
123.0082 C6H3O3- 1 123.0088 -4.39
124.9795 C6H2ClO- 1 124.98 -4.1
125.0239 C6H5O3- 1 125.0244 -4.53
137.0117 C6H3NO3- 1 137.0118 -0.67
156.0214 C10H4O2- 1 156.0217 -1.64
160.9566 C6H3Cl2O- 1 160.9566 -0.21
164.003 C9H5ClO- 1 164.0034 -2.68
188.003 C11H5ClO- 1 188.0034 -2.23
250.967 C12H5Cl2O2- 1 250.9672 -0.73
251.9749 C12H6Cl2O2- 1 251.975 -0.38
281.973 C12H6Cl2NO3- 1 281.973 -0.01
325.9621 C13H6Cl2NO5- 1 325.9629 -2.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
79.0172 12217.5 16
81.0328 3422.8 4
95.0126 24054 32
97.028 6155.8 8
107.0128 13227.2 17
109.0284 5239.5 7
122.0004 21631.8 28
123.0082 10920.5 14
124.9795 5893.4 7
125.0239 5449.9 7
137.0117 176435.2 236
156.0214 4409.5 5
160.9566 229089.2 306
164.003 9762.8 13
188.003 31211.3 41
250.967 3711.9 4
251.9749 4244.6 5
281.973 746257.8 999
325.9621 14593.4 19
//
