ACCESSION: MSBNK-Eawag_Additional_Specs-ET400501
RECORD_TITLE: BZF_p_212.0469_17.1; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4005
CH$NAME: BZF_p_212.0469_17.1
CH$NAME: 4-chloro-N-(3-oxopropyl)benzamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C10H10ClNO2
CH$EXACT_MASS: 211.0400
CH$SMILES: O=CCCNC(=O)c1ccc(Cl)cc1
CH$IUPAC: InChI=1S/C10H10ClNO2/c11-9-4-2-8(3-5-9)10(14)12-6-1-7-13/h2-5,7H,1,6H2,(H,12,14)
CH$LINK: PUBCHEM
CID:28345143
CH$LINK: INCHIKEY
BBRMAJVCKXVBIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
25431365
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.269 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 183.0781
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 323862.375
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: splash10-000i-1900000000-eea952922c8dfec1b76c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.04
55.0179 C3H3O+ 1 55.0178 1.92
55.0544 C4H7+ 1 55.0542 3.23
57.0699 C4H9+ 1 57.0699 0.91
70.0652 C4H8N+ 1 70.0651 0.63
71.0492 C4H7O+ 1 71.0491 0.81
75.0229 C6H3+ 1 75.0229 -0.54
81.0698 C6H9+ 1 81.0699 -0.44
83.0489 C5H7O+ 1 83.0491 -2.97
86.9996 C4H4Cl+ 1 86.9996 0.34
93.07 C7H9+ 1 93.0699 0.99
95.0494 C6H7O+ 2 95.0491 2.55
105.0699 C8H9+ 1 105.0699 -0.07
110.9997 C6H4Cl+ 1 110.9996 1.05
129.0103 C6H6ClO+ 1 129.0102 1.01
138.9947 C7H4ClO+ 1 138.9945 0.97
139.0059 C9HNO+ 1 139.0053 4.68
152.0246 C8H7ClN+ NA 152.0262 -10.42
154.0039 C10H2O2+ NA 154.0049 -6.43
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.023 5881.8 23
55.0179 15970.4 63
55.0544 5166.4 20
57.0699 5182 20
70.0652 4357.8 17
71.0492 2291.4 9
75.0229 2723.6 10
80.0577 1890.9 7
81.0698 4653.3 18
83.0489 1862.5 7
86.9996 13290.9 52
93.07 4212.6 16
95.0494 2816.2 11
105.0699 3259.3 12
106.0369 3042.7 12
106.0733 2454.1 9
110.9997 3778.3 14
129.0103 35833.7 141
130.0733 4513 17
137.0186 1951.6 7
138.9947 252931.8 999
139.0059 127675.5 504
151.0215 6202.7 24
152.0246 17694.7 69
153.0006 13782.3 54
154.0039 24161.7 95
//
