ACCESSION: MSBNK-LCSB-LU051252
RECORD_TITLE: Chloranocryl; LC-ESI-QFT; MS2; CE: 30; 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 4876
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 43095855.59082
MS$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$SPLASH: splash10-004i-0090000000-26b1d24fae5597b7b354
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 2 55.0189 -0.48
70.9461 Cl2H- 1 70.9461 0.89
149.9752 C7HClNO- 1 149.9752 0.1
156.0456 C10H6NO- 1 156.0455 0.45
159.9726 C6H4Cl2N- 2 159.9726 -0.32
160.9567 C6H3Cl2O- 1 160.9566 0.59
176.9988 C9H4ClNO- 1 176.9987 0.78
185.9519 C7H2Cl2NO- 1 185.9519 -0.06
190.0066 C10H5ClNO- 1 190.0065 0.54
192.0222 C10H7ClNO- 1 192.0222 -0.07
197.9886 C9H6Cl2N- 1 197.9883 1.7
200.0038 C9H8Cl2N- 1 200.0039 -0.42
209.9884 C10H6Cl2N- 1 209.9883 0.67
211.9676 C9H4Cl2NO- 1 211.9675 0.08
211.9806 C10H6Cl2O- 1 211.9801 2.08
212.9753 C9H5Cl2NO- 1 212.9754 -0.41
225.9834 C10H6Cl2NO- 1 225.9832 1.02
227.9989 C10H8Cl2NO- 1 227.9988 0.1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0189 692600.7 49
70.9461 26542.8 1
149.9752 16944.9 1
156.0456 441953.5 31
159.9726 64113 4
160.9567 109165.1 7
176.9988 15670.6 1
185.9519 321584.2 23
190.0066 76145 5
192.0222 113305 8
197.9886 15568 1
200.0038 38323.1 2
209.9884 26891.6 1
211.9676 22497.3 1
211.9806 18407 1
212.9753 57128 4
225.9834 362746.2 26
227.9989 13907641 999
//
