ACCESSION: MSBNK-LCSB-LU132206
RECORD_TITLE: CP-607366; LC-ESI-QFT; MS2; CE: 90; 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 8103
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8101
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17992295.625
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-0890000000-c58ae79d3e2c4baf95ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0151 C6H2+ 1 74.0151 0.1
75.0229 C6H3+ 1 75.0229 -0.92
86.9632 C3ClO+ 2 86.9632 0.01
95.029 C6H4F+ 1 95.0292 -1.68
108.984 C6H2Cl+ 3 108.984 0.88
113.0396 C6H6FO+ 3 113.0397 -1
123.0351 C2H13Cl2O+ 1 123.0338 10.43
129.0103 C6H6ClO+ 3 129.0102 1.39
150.0463 C12H6+ 3 150.0464 -0.76
152.0624 C12H8+ 3 152.0621 2
169.0448 C12H6F+ 1 169.0448 0.06
169.0648 C12H9O+ 3 169.0648 0.07
170.0526 C12H7F+ 1 170.0526 -0.38
171.0604 C12H8F+ 1 171.0605 -0.54
172.9668 C9ClNO+ 1 172.9663 2.73
179.0491 C13H7O+ 3 179.0491 -0.14
179.0603 C11H12Cl+ 1 179.0622 -10.8
186.0231 C12H7Cl+ 3 186.0231 -0.04
187.0551 C12H8FO+ 2 187.0554 -1.35
197.0397 C13H6FO+ 3 197.0397 0.01
197.051 C11H11ClF+ 1 197.0528 -9.06
198.0476 C13H7FO+ 2 198.0475 0.03
199.0553 C13H8FO+ 2 199.0554 -0.18
205.0213 C12H7ClF+ 1 205.0215 -1.08
206.0293 C12H8ClF+ 1 206.0293 -0.08
213.01 C13H6ClO+ 3 213.0102 -0.96
215.0257 C13H8ClO+ 3 215.0258 -0.33
230.0374 C13H9ClNO+ 1 230.0367 3.07
232.0088 C13H6ClFO+ 2 232.0086 0.94
233.0163 C13H7ClFO+ 2 233.0164 -0.54
248.9862 C13H7Cl2O+ 1 248.9868 -2.48
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
74.0151 10094.6 1
75.0229 69001.8 9
86.9632 12774 1
95.029 8130.7 1
108.984 34152.5 4
113.0396 15799.4 2
123.0351 22693.1 3
129.0103 8851.8 1
150.0463 41775.2 5
152.0624 23835.9 3
169.0448 10476.7 1
169.0648 115028.2 16
170.0526 1579494.2 223
171.0604 410288.3 58
172.9668 15536.4 2
179.0491 39205.1 5
179.0603 35868.1 5
186.0231 607341.9 85
187.0551 35117.6 4
197.0397 49177.9 6
197.051 17898.7 2
198.0476 108716.1 15
199.0553 4226126 598
205.0213 10264.1 1
206.0293 236531 33
213.01 27305.6 3
215.0257 258472 36
230.0374 153916.4 21
232.0088 7366.2 1
233.0163 7058836 999
248.9862 25799 3
//
