ACCESSION: MSBNK-LCSB-LU051255
RECORD_TITLE: Chloranocryl; 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 512
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4881
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4879
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Chloranocryl
CH$NAME: N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9Cl2NO
CH$EXACT_MASS: 229.0061
CH$SMILES: CC(=C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)
CH$LINK: CAS
2164-09-2
CH$LINK: CHEBI
82173
CH$LINK: KEGG
C19046
CH$LINK: PUBCHEM
CID:16560
CH$LINK: INCHIKEY
VCBRBUKGTWLJOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15700
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 227.999
MS$FOCUSED_ION: PRECURSOR_M/Z 227.9988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38170260.37793
MS$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$SPLASH: splash10-0a4i-9600000000-db56ade499fda1239987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 2 55.0189 -0.9
70.9461 Cl2H- 1 70.9461 0.67
86.0036 C6N- 1 86.0036 0.21
89.0035 C6HO- 2 89.0033 1.91
98.9643 C4ClO- 2 98.9643 0.14
100.0193 C7H2N- 1 100.0193 0.47
113.9985 C7NO- 1 113.9985 -0.56
114.0351 C8H4N- 1 114.0349 1.77
121.9803 C6HClN- 1 121.9803 0.34
123.996 C6H3ClN- 2 123.996 0.77
124.9799 C6H2ClO- 2 124.98 -0.75
128.0505 C9H6N- 1 128.0506 -0.39
149.9752 C7HClNO- 1 149.9752 -0.1
155.0376 C10H5NO- 1 155.0377 -0.35
156.0455 C10H6NO- 1 156.0455 -0.03
159.9726 C6H4Cl2N- 2 159.9726 -0.32
160.9567 C6H3Cl2O- 1 160.9566 0.4
183.9727 C8H4Cl2N- 1 183.9726 0.36
185.9519 C7H2Cl2NO- 1 185.9519 0.27
190.0067 C10H5ClNO- 1 190.0065 1.02
197.9884 C9H6Cl2N- 1 197.9883 0.77
211.9674 C9H4Cl2NO- 1 211.9675 -0.57
225.9832 C10H6Cl2NO- 1 225.9832 0.21
227.9987 C10H8Cl2NO- 1 227.9988 -0.84
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0189 1124116.2 999
70.9461 5299.7 4
86.0036 14095.1 12
89.0035 4435.2 3
98.9643 30390.7 27
100.0193 18516.5 16
113.9985 28539.9 25
114.0351 4051.3 3
121.9803 75983.4 67
123.996 7791.6 6
124.9799 59990.9 53
128.0505 9770 8
149.9752 259684.2 230
155.0376 29081 25
156.0455 132417.8 117
159.9726 34433.5 30
160.9567 76840.8 68
183.9727 8134.9 7
185.9519 81626.8 72
190.0067 38367.2 34
197.9884 6235.8 5
211.9674 4468.2 3
225.9832 43250.7 38
227.9987 10902.6 9
//
