ACCESSION: MSBNK-LCSB-LU020652
RECORD_TITLE: Norflurazon; 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 206
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4023
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4018
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Norflurazon
CH$NAME: 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9ClF3N3O
CH$EXACT_MASS: 303.0386
CH$SMILES: CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
CH$LINK: CAS
27314-13-2
CH$LINK: CHEBI
50842
CH$LINK: KEGG
C18874
CH$LINK: PUBCHEM
CID:33775
CH$LINK: INCHIKEY
NVGOPFQZYCNLDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31131
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.609 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 179.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 302.0313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6561639.489258
MS$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$SPLASH: splash10-0gb9-2194000000-7b2feda03fb2e0807a33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0193 C3H2N- 1 52.0193 -0.04
64.0066 C3N2- 1 64.0067 -1.02
65.0145 C3HN2- 1 65.0145 -0.62
65.9985 C3NO- 2 65.9985 0.08
72.9726 C2ClN- 1 72.9725 1.66
74.9643 C2ClO- 1 74.9643 0.31
79.0302 C4H3N2- 2 79.0302 0.24
87.996 C3H3ClN- 3 87.996 0.08
101.9754 C3HClNO- 1 101.9752 2.15
115.0068 C4H4ClN2- 3 115.0068 -0.13
128.9861 C4H2ClN2O- 1 128.9861 -0.44
160.0379 C7H5F3N- 1 160.038 -0.59
169.0208 C10H2FN2- 4 169.0207 0.36
177.9866 C9H2ClFN- 2 177.9865 0.44
185.0332 C8H4F3N2- 1 185.0332 -0.13
195.9968 C9H4ClFNO- 2 195.9971 -1.6
197.9928 C9H3ClF2N- 3 197.9928 -0.03
209.0332 C10H4F3N2- 2 209.0332 0.05
211.0492 C10H6F3N2- 1 211.0489 1.81
216.0033 C9H5ClF2NO- 3 216.0033 -0.12
217.9989 C9H4ClF3N- 2 217.999 -0.39
224.0203 C10H3F3N2O- 4 224.0203 0.19
239.0435 C11H6F3N2O- 1 239.0438 -1.03
245.0101 C10H5ClF3N2- 1 245.0099 0.97
251.0311 C11H4F3N3O- 1 251.0312 -0.38
252.0389 C11H5F3N3O- 1 252.039 -0.31
275.0204 C11H7ClF3N2O- 1 275.0204 -0.1
286 C11H4ClF3N3O- 1 286 -0.28
302.0313 C12H8ClF3N3O- 1 302.0313 -0.16
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
52.0193 3686.7 2
64.0066 20467.6 11
65.0145 10503.4 6
65.9985 3876 2
72.9726 5253.3 3
74.9643 31267.7 18
79.0302 103073.3 60
87.996 274304.9 160
101.9754 5261.1 3
115.0068 60611.6 35
128.9861 10071.7 5
160.0379 4769.4 2
169.0208 3630.2 2
177.9866 6530.6 3
185.0332 136627.8 79
195.9968 4245.3 2
197.9928 13090.1 7
209.0332 55678.4 32
211.0492 6047.2 3
216.0033 4096.9 2
217.9989 1712674.9 999
224.0203 39080.6 22
239.0435 17048.5 9
245.0101 16580.6 9
251.0311 6468.2 3
252.0389 43154.3 25
275.0204 20007.1 11
286 7630.7 4
302.0313 1068299.6 623
//
