ACCESSION: MSBNK-LCSB-LU109303
RECORD_TITLE: CP-457677; LC-ESI-QFT; MS2; CE: 45; 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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8694
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8693
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 45
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$CHROMATOGRAPHY: RETENTION_TIME 16.689 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1609
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8701590.5
MS$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$SPLASH: splash10-001i-1920000000-f68109bfae918853ddb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 0.8
59.0492 C3H7O+ 1 59.0491 0.32
65.0385 C5H5+ 1 65.0386 -0.85
91.0543 C7H7+ 2 91.0542 0.68
93.0699 C7H9+ 2 93.0699 0.21
103.0544 C8H7+ 2 103.0542 1.31
105.07 C8H9+ 2 105.0699 0.78
107.0856 C8H11+ 2 107.0855 0.63
109.065 C7H9O+ 2 109.0648 1.76
115.0542 C9H7+ 2 115.0542 -0.3
116.0621 C9H8+ 2 116.0621 0.67
119.0857 C9H11+ 2 119.0855 1.09
121.1012 C9H13+ 2 121.1012 0.58
128.0621 C10H8+ 2 128.0621 0.37
129.07 C10H9+ 2 129.0699 0.63
131.0856 C10H11+ 2 131.0855 0.79
132.0807 C9H10N+ 2 132.0808 -0.67
133.0649 C9H9O+ 2 133.0648 1.01
134.0727 C9H10O+ 2 134.0726 0.68
147.1047 C10H13N+ 2 147.1043 3.24
149.0962 C10H13O+ 2 149.0961 0.93
188.0509 C11H7FNO+ 2 188.0506 1.62
216.0457 C12H7FNO2+ 2 216.0455 0.59
251.1181 C16H15N2O+ 2 251.1179 1.01
363.1493 C22H20FN2O2+ 1 363.1503 -2.73
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0335 231523.3 73
59.0492 20893.7 6
65.0385 3389.9 1
91.0543 298592.6 94
93.0699 6376.4 2
103.0544 8494.8 2
105.07 51957.2 16
107.0856 198929.3 63
109.065 6111.8 1
115.0542 19733.2 6
116.0621 70598.8 22
119.0857 38935.4 12
121.1012 29939.3 9
128.0621 3533.7 1
129.07 72243.8 22
131.0856 3147387 999
132.0807 4611.9 1
133.0649 3640.9 1
134.0727 67968 21
147.1047 11474.9 3
149.0962 475219.9 150
188.0509 20902.3 6
216.0457 1206350.1 382
251.1181 3587.6 1
363.1493 5838.8 1
//
