ACCESSION: MSBNK-LCSB-LU132201
RECORD_TITLE: CP-607366; 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 1322
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8150
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8149
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CP-607366
CH$NAME: 1-(2-(3,4-Dichlorophenoxy)-5-fluorophenyl)-N-methylmethanamine
CH$NAME: 1-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂Cl₂FNO
CH$EXACT_MASS: 299.0280
CH$SMILES: CNCC1=C(OC2=CC=C(Cl)C(Cl)=C2)C=CC(F)=C1
CH$IUPAC: InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3
CH$LINK: CAS 289716-94-5
CH$LINK: PUBCHEM CID:9861124
CH$LINK: INCHIKEY FQEBOQLYHASAOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8036821

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 15.598 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0353
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15935655.25
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$SPLASH: splash10-0gb9-0096000000-41e0a4e22b3264a7ab49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0535 C12H7F+ 1 170.0526 5.19
  199.0547 C13H8FO+ 2 199.0554 -3.32
  233.016 C13H7ClFO+ 2 233.0164 -1.92
  234.0243 C13H8ClFO+ 2 234.0242 0.14
  240.9976 C12H8Cl2F+ 1 240.9982 -2.18
  268.993 C13H8Cl2FO+ 1 268.9931 -0.24
  300.0352 C14H13Cl2FNO+ 1 300.0353 -0.14
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  170.0535 8799.7 1
  199.0547 21775.8 3
  233.016 100516.4 14
  234.0243 520108.1 72
  240.9976 8248.4 1
  268.993 7147719.5 999
  300.0352 5188288 725
//