MassBank Record: MSBNK-Eawag-EQ369507
ACCESSION: MSBNK-Eawag-EQ369507
RECORD_TITLE: Ronidazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3695
CH$NAME: Ronidazole
CH$NAME: (1-methyl-5-nitroimidazol-2-yl)methyl carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8N4O4
CH$EXACT_MASS: 200.05455
CH$SMILES: CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
CH$LINK: CAS
7681-76-7
CH$LINK: PUBCHEM
CID:5094
CH$LINK: INCHIKEY
PQFRTXSWDXZRRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4915
CH$LINK: COMPTOX
DTXSID6045400
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 201.0615
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0618
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 1.9.6
PK$SPLASH: splash10-0aor-9000000000-f1f937231418a0b09541
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.82
53.0261 C3H3N+ 1 53.026 1.69
54.0339 C3H4N+ 1 54.0338 1.56
55.0417 C3H5N+ 1 55.0417 1.08
56.0131 C2H2NO+ 1 56.0131 0.71
66.0339 C4H4N+ 1 66.0338 0.98
67.0417 C4H5N+ 1 67.0417 0.89
68.0369 C3H4N2+ 1 68.0369 0.59
69.0447 C3H5N2+ 1 69.0447 0.37
79.0291 C4H3N2+ 1 79.0291 0.83
81.0447 C4H5N2+ 1 81.0447 -0.55
83.0605 C4H7N2+ 1 83.0604 1.99
94.0526 C5H6N2+ 1 94.0525 0.64
97.0395 C4H5N2O+ 1 97.0396 -1.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
52.0183 920934.9 52
53.0261 1638809.8 93
54.0339 7286724.5 416
55.0417 17463780 999
56.0131 98953.7 5
66.0339 4605902 263
67.0417 4131343.5 236
68.0369 40898.4 2
69.0447 79745.9 4
79.0291 139368 7
81.0447 33562.7 1
83.0605 26274.7 1
94.0526 662443.2 37
97.0395 21204.3 1
//