ACCESSION: MSBNK-LCSB-LU123456
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 90; 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 1234
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4820
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4819
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propyzamide
CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁Cl₂NO
CH$EXACT_MASS: 255.0218
CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C
CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
CH$LINK: CAS 23950-58-5
CH$LINK: CHEBI 34935
CH$LINK: KEGG C14333
CH$LINK: PUBCHEM CID:32154
CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29822

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.756 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8409849.772461
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$SPLASH: splash10-03xr-9200000000-354d13d9bd1e39036419
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.05
  65.0033 C4HO- 2 65.0033 -0.03
  89.0032 C6HO- 2 89.0033 -0.97
  101.0397 C8H5- 1 101.0397 0.64
  107.0138 C3H6ClNO- 1 107.0143 -5.34
  115.0553 C9H7- 1 115.0553 -0.34
  119.05 C8H7O- 2 119.0502 -1.87
  144.9619 C6H3Cl2- 1 144.9617 1.4
  145.0293 C6H8ClNO- 1 145.03 -4.45
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.024 40329.6 999
  65.0033 35644 882
  89.0032 2486.5 61
  101.0397 4602.8 114
  107.0138 3026.3 74
  115.0553 1482 36
  119.05 3343.5 82
  144.9619 2796.8 69
  145.0293 4009.7 99
//