ACCESSION: MSBNK-LCSB-LU081505
RECORD_TITLE: Pyrinuron; LC-ESI-QFT; MS2; CE: 75; 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 815
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 6123
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6122
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyrinuron
CH$NAME: Pyriminil
CH$NAME: 1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H12N4O3
CH$EXACT_MASS: 272.0909
CH$SMILES: [O-][N+](=O)C1=CC=C(NC(=O)NCC2=CC=CN=C2)C=C1
CH$IUPAC: InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
CH$LINK: CAS
53558-25-1
CH$LINK: PUBCHEM
CID:40813
CH$LINK: INCHIKEY
CLKZWXHKFXZIMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
37276
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 11.679 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0982
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1233533.25
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: splash10-000l-6900000000-14281cedcb0976d41da7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.33
54.0339 C3H4N+ 1 54.0338 1.64
56.0131 C2H2NO+ 1 56.0131 0.32
65.0385 C5H5+ 1 65.0386 -0.42
66.0464 C5H6+ 1 66.0464 0.33
67.0417 C4H5N+ 1 67.0417 0.53
68.0495 C4H6N+ 1 68.0495 -0.31
79.018 C5H3O+ 1 79.0178 1.96
79.0417 C5H5N+ 1 79.0417 0.15
80.0495 C5H6N+ 1 80.0495 0.12
82.0651 C5H8N+ 1 82.0651 -0.23
92.0495 C6H6N+ 1 92.0495 0.54
93.0574 C6H7N+ 1 93.0573 0.73
96.0443 C5H6NO+ 2 96.0444 -0.72
107.0605 C6H7N2+ 1 107.0604 1.1
108.0445 C6H6NO+ 2 108.0444 1.25
108.0683 C6H8N2+ 1 108.0682 0.91
109.0525 C6H7NO+ 2 109.0522 2.18
109.0761 C6H9N2+ 1 109.076 0.8
110.0601 C6H8NO+ 2 110.06 0.88
111.0318 C5H5NO2+ 1 111.0315 2.98
117.045 C7H5N2+ 1 117.0447 2.18
122.0475 C6H6N2O+ 1 122.0475 0.51
134.0478 C7H6N2O+ 1 134.0475 2.8
135.0553 C7H7N2O+ 1 135.0553 0.31
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0386 2175.7 1
54.0339 3954.8 2
56.0131 37611.2 27
65.0385 33383.6 24
66.0464 8598.8 6
67.0417 5937.4 4
68.0495 10682.3 7
79.018 2433.9 1
79.0417 4472.7 3
80.0495 159102.3 115
82.0651 5698.3 4
92.0495 154170.6 111
93.0574 898418.3 649
96.0443 2643.2 1
107.0605 29192.8 21
108.0445 6831.3 4
108.0683 3100.6 2
109.0525 9915.8 7
109.0761 124808.4 90
110.0601 25588.1 18
111.0318 3053.4 2
117.045 4479.3 3
122.0475 129316.6 93
134.0478 2435.7 1
135.0553 1381645.6 999
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