ACCESSION: MSBNK-LCSB-LU132204
RECORD_TITLE: CP-607366; LC-ESI-QFT; MS2; CE: 60; 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 8129
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8127
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16486004.625
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: splash10-001j-0590000000-c39ec9cf9fa61125ade4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.023 C6H3+ 2 75.0229 1.21
113.0397 C6H6FO+ 3 113.0397 -0.39
123.0352 C2H13Cl2O+ 1 123.0338 11.3
139.0058 C9HNO+ 2 139.0053 3.65
170.0526 C12H7F+ 1 170.0526 -0.38
171.0603 C12H8F+ 1 171.0605 -0.81
172.9666 C9ClNO+ 1 172.9663 1.67
186.0231 C12H7Cl+ 3 186.0231 -0.04
198.0473 C13H7FO+ 2 198.0475 -1.05
199.0553 C13H8FO+ 2 199.0554 -0.18
205.0214 C12H7ClF+ 1 205.0215 -0.26
206.0293 C12H8ClF+ 1 206.0293 -0.08
214.018 C13H7ClO+ 3 214.018 0.07
215.0258 C13H8ClO+ 3 215.0258 -0.26
220.9918 C12H7Cl2+ 2 220.9919 -0.59
233.0163 C13H7ClFO+ 2 233.0164 -0.41
234.024 C13H8ClFO+ 2 234.0242 -0.77
240.9977 C12H8Cl2F+ 1 240.9982 -1.74
248.9867 C13H7Cl2O+ 1 248.9868 -0.58
266.9783 C13H6Cl2FO+ 1 266.9774 3.15
268.9933 C13H8Cl2FO+ 1 268.9931 0.78
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
75.023 8890 1
113.0397 13777 2
123.0352 22601.6 3
139.0058 9515.8 1
170.0526 497166.6 73
171.0603 71427.9 10
172.9666 19622.2 2
186.0231 596557.3 87
198.0473 19844.1 2
199.0553 4508933 662
205.0214 86947.1 12
206.0293 404585.7 59
214.018 9045.3 1
215.0258 225222.6 33
220.9918 80115.4 11
233.0163 6799505 999
234.024 928051.2 136
240.9977 18655.7 2
248.9867 61340.5 9
266.9783 7771.9 1
268.9933 38874.4 5
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