ACCESSION: MSBNK-LCSB-LU109301
RECORD_TITLE: CP-457677; LC-ESI-QFT; MS2; CE: 15; 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 1093
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8699
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8697
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CP-457677
CH$NAME: 3-Pyridinecarboxamide, 2-(4-fluorophenoxy)-N-((4-(1-hydroxy-1-methylethyl)phenyl)methyl)-
CH$NAME: 2-(4-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₁FN₂O₃
CH$EXACT_MASS: 380.1536
CH$SMILES: CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C(F)C=C2)C=C1
CH$IUPAC: InChI=1S/C22H21FN2O3/c1-22(2,27)16-7-5-15(6-8-16)14-25-20(26)19-4-3-13-24-21(19)28-18-11-9-17(23)10-12-18/h3-13,27H,14H2,1-2H3,(H,25,26)
CH$LINK: PUBCHEM CID:10407399
CH$LINK: INCHIKEY UHBUSMAHWHZQKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8582837

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.667 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1609
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8401793.625
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$SPLASH: splash10-03di-0009000000-a2b8ea7e87ccd89be2dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0855 C9H11+ 2 119.0855 -0.12
  131.0855 C10H11+ 2 131.0855 -0.55
  149.0962 C10H13O+ 2 149.0961 0.44
  216.0455 C12H7FNO2+ 2 216.0455 -0.3
  245.0721 C13H10FN2O2+ 2 245.0721 0.23
  323.1196 C19H16FN2O2+ 2 323.119 1.63
  363.1504 C22H20FN2O2+ 1 363.1503 0.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  119.0855 14475.5 2
  131.0855 129362.1 26
  149.0962 124417.7 25
  216.0455 104759.7 21
  245.0721 33720.6 6
  323.1196 7272.2 1
  363.1504 4885036 999
//