ACCESSION: MSBNK-LCSB-LU061551
RECORD_TITLE: Cyclanilide; LC-ESI-QFT; MS2; CE: 15; 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 615
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 5366
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5365
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cyclanilide
CH$NAME: 1-[(2,4-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₉Cl₂NO₃
CH$EXACT_MASS: 272.9959
CH$SMILES: OC(=O)C1(CC1)C(=O)NC1=CC=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)
CH$LINK: CAS 113136-77-9
CH$LINK: CHEBI 148439
CH$LINK: PUBCHEM CID:11097730
CH$LINK: INCHIKEY GLWWLNJJJCTFMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9272872

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 19.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 271.9888
MS$FOCUSED_ION: PRECURSOR_M/Z 271.9887
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52204249.61523
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$SPLASH: splash10-056r-0790000000-0e2d3e0b9a919f40c2d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9957 C6H3ClN- 2 123.996 -1.75
  159.9726 C6H4Cl2N- 2 159.9726 0.06
  192.0222 C10H7ClNO- 1 192.0222 0.33
  225.9836 C10H6Cl2NO- 1 225.9832 1.97
  227.9989 C10H8Cl2NO- 1 227.9988 0.37
  271.9888 C11H8Cl2NO3- 1 271.9887 0.53
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  123.9957 10759.9 1
  159.9726 10504729 985
  192.0222 737397.6 69
  225.9836 37197.4 3
  227.9989 10647355 999
  271.9888 2901206.5 272
//