ACCESSION: MSBNK-LCSB-LU132205
RECORD_TITLE: CP-607366; LC-ESI-QFT; MS2; CE: 75; 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 8111
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8107
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17508675.25
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: splash10-001j-0790000000-e4cca1c1dbf7202c24c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0229 C6H3+ 1 75.0229 0.09
108.9841 C6H2Cl+ 3 108.984 1.16
113.0396 C6H6FO+ 3 113.0397 -0.79
123.0354 C2H13Cl2O+ 2 123.0338 12.66
129.0102 C6H6ClO+ 3 129.0102 0.33
139.0058 C9HNO+ 2 139.0053 3.76
150.0467 C12H6+ 3 150.0464 2.19
152.0621 C12H8+ 3 152.0621 0.1
169.0644 C12H9O+ 3 169.0648 -2.46
170.0526 C12H7F+ 1 170.0526 0.07
171.0605 C12H8F+ 1 171.0605 0.27
172.9669 C9ClNO+ 1 172.9663 3.7
186.0232 C12H7Cl+ 3 186.0231 0.54
187.0552 C12H8FO+ 2 187.0554 -0.7
197.0399 C13H6FO+ 2 197.0397 1.17
198.0472 C13H7FO+ 2 198.0475 -1.74
199.0554 C13H8FO+ 2 199.0554 0.36
205.0214 C12H7ClF+ 1 205.0215 -0.19
206.0294 C12H8ClF+ 1 206.0293 0.29
213.0103 C13H6ClO+ 3 213.0102 0.83
214.0172 C13H7ClO+ 3 214.018 -3.71
215.0259 C13H8ClO+ 3 215.0258 0.24
220.9922 C12H7Cl2+ 2 220.9919 1.2
230.0372 C13H9ClNO+ 1 230.0367 2.21
233.0164 C13H7ClFO+ 2 233.0164 -0.02
234.0242 C13H8ClFO+ 2 234.0242 -0.19
248.9867 C13H7Cl2O+ 1 248.9868 -0.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
75.0229 25963.8 3
108.9841 14762.9 2
113.0396 23614.8 3
123.0354 34775.2 4
129.0102 8359.1 1
139.0058 10876.1 1
150.0467 11232.3 1
152.0621 9131.2 1
169.0644 8336.9 1
170.0526 837239.1 113
171.0605 217585.7 29
172.9669 18821.1 2
186.0232 666536.8 90
187.0552 11552 1
197.0399 7931.4 1
198.0472 32868.1 4
199.0554 4504510 610
205.0214 21806.2 2
206.0294 417506.5 56
213.0103 7557.9 1
214.0172 7740.8 1
215.0259 247038 33
220.9922 9445.7 1
230.0372 38670.3 5
233.0164 7367369.5 999
234.0242 62528.1 8
248.9867 45159.6 6
//
