ACCESSION: MSBNK-LCSB-LU132203
RECORD_TITLE: CP-607366; LC-ESI-QFT; MS2; CE: 45; 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 8133
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8131
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17931859.125
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$SPLASH: splash10-001i-0290000000-c73695c4a0bb42d58851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0352 C2H13Cl2O+ 1 123.0338 11.73
  170.0525 C12H7F+ 1 170.0526 -0.56
  171.0605 C12H8F+ 1 171.0605 0.18
  186.0231 C12H7Cl+ 3 186.0231 0.29
  199.0554 C13H8FO+ 2 199.0554 0.13
  205.0215 C12H7ClF+ 1 205.0215 0.19
  206.0293 C12H8ClF+ 1 206.0293 -0.01
  215.0258 C13H8ClO+ 3 215.0258 -0.19
  220.9919 C12H7Cl2+ 2 220.9919 -0.04
  233.0165 C13H7ClFO+ 2 233.0164 0.44
  234.0241 C13H8ClFO+ 2 234.0242 -0.45
  240.998 C12H8Cl2F+ 1 240.9982 -0.72
  248.987 C13H7Cl2O+ 1 248.9868 0.46
  268.993 C13H8Cl2FO+ 1 268.9931 -0.24
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  123.0352 7106.9 1
  170.0525 163420.3 27
  171.0605 9595.4 1
  186.0231 298623.4 49
  199.0554 2676591.2 442
  205.0215 173666 28
  206.0293 252425.8 41
  215.0258 97930.2 16
  220.9919 308834.2 51
  233.0165 4016695.8 664
  234.0241 6037768.5 999
  240.998 138248.1 22
  248.987 62454.6 10
  268.993 739428.4 122
//