ACCESSION: MSBNK-LCSB-LU132202
RECORD_TITLE: CP-607366; 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 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 8132
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 17625941.75
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$SPLASH: splash10-00lr-0090000000-2106fd0137cc5bcc8e69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0963 C4H12N+ 1 74.0964 -1.06
  170.0522 C12H7F+ 1 170.0526 -2.53
  186.0231 C12H7Cl+ 3 186.0231 -0.04
  199.0553 C13H8FO+ 2 199.0554 -0.1
  205.0217 C12H7ClF+ 1 205.0215 0.86
  206.0293 C12H8ClF+ 1 206.0293 -0.01
  220.9919 C12H7Cl2+ 2 220.9919 -0.11
  233.0166 C13H7ClFO+ 2 233.0164 0.77
  234.0243 C13H8ClFO+ 2 234.0242 0.2
  240.9982 C12H8Cl2F+ 1 240.9982 0.04
  248.9869 C13H7Cl2O+ 1 248.9868 0.22
  268.9931 C13H8Cl2FO+ 1 268.9931 -0.02
  300.0352 C14H13Cl2FNO+ 1 300.0353 -0.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.0963 7920.2 1
  170.0522 13914.5 2
  186.0231 23521.2 3
  199.0553 190338.2 29
  205.0217 45926.2 7
  206.0293 32236.2 5
  220.9919 115958 18
  233.0166 730123.8 114
  234.0243 6388747.5 999
  240.9982 155875.4 24
  248.9869 14152.1 2
  268.9931 5801511.5 907
  300.0352 155307.4 24
//