ACCESSION: MSBNK-CASMI_2016-SM839705
RECORD_TITLE: Propachlor; 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 standard compound
COMMENT: INTERNAL_ID 8397
CH$NAME: Propachlor
CH$NAME: 2-chloro-N-phenyl-N-propan-2-ylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14ClNO
CH$EXACT_MASS: 211.07639
CH$SMILES: CC(C)N(C(=O)CCl)c1ccccc1
CH$IUPAC: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
CH$LINK: CAS
1918-16-7
CH$LINK: CHEBI
19503
CH$LINK: KEGG
C18759
CH$LINK: PUBCHEM
CID:4931
CH$LINK: INCHIKEY
MFOUDYKPLGXPGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4762
CH$LINK: COMPTOX
DTXSID4024274
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 10.144 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 207.1489
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0837
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$SPLASH: splash10-00di-1920000000-838347b3bccdbaaf9915
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.9789 C2H2ClO+ 1 76.9789 0.12
77.0384 C6H5+ 1 77.0386 -2.25
79.0542 C6H7+ 1 79.0542 0.14
91.0542 C7H7+ 1 91.0542 0
93.0573 C6H7N+ 1 93.0573 0.16
94.0651 C6H8N+ 1 94.0651 -0.02
95.0491 C6H7O+ 1 95.0491 0.04
105.0447 C6H5N2+ 1 105.0447 -0.05
106.0651 C7H8N+ 1 106.0651 0
134.06 C8H8NO+ 1 134.06 -0.05
134.0965 C9H12N+ 1 134.0964 0.57
152.0262 C8H7ClN+ 2 152.0262 0.07
170.0367 C8H9ClNO+ 1 170.0367 -0.14
194.0727 C11H13ClN+ 1 194.0731 -1.93
212.0837 C11H15ClNO+ 1 212.0837 -0.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
76.9789 4930094.5 11
77.0384 1673765.2 3
79.0542 2163190 5
91.0542 3495304 8
93.0573 605078.1 1
94.0651 58331860 138
95.0491 14783941 35
105.0447 485173.8 1
106.0651 47848244 113
134.06 6405981 15
134.0965 1996098.2 4
152.0262 25168072 59
170.0367 421065824 999
194.0727 1191452.5 2
212.0837 150980192 358
//
