ACCESSION: MSBNK-LCSB-LU109304
RECORD_TITLE: CP-457677; 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 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 8683
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8681
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.689 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7273068.75
MS$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$SPLASH: splash10-00lr-2920000000-a639903b88d3367b74ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.62
57.0335 C3H5O+ 1 57.0335 0.06
59.0491 C3H7O+ 1 59.0491 0.13
65.0386 C5H5+ 1 65.0386 -0.15
74.0963 C4H12N+ 1 74.0964 -1.84
77.0386 C6H5+ 2 77.0386 0.64
79.0542 C6H7+ 2 79.0542 -0.01
91.0542 C7H7+ 2 91.0542 0.09
92.0621 C7H8+ 2 92.0621 1.02
93.07 C7H9+ 2 93.0699 1.03
95.049 C6H7O+ 2 95.0491 -1.5
96.0444 C5H6NO+ 2 96.0444 -0.32
103.0542 C8H7+ 2 103.0542 0.2
105.0699 C8H9+ 2 105.0699 0.13
107.0855 C8H11+ 2 107.0855 0.06
109.0649 C7H9O+ 2 109.0648 0.85
115.0542 C9H7+ 2 115.0542 -0.03
116.0621 C9H8+ 2 116.0621 0.14
119.0604 C7H7N2+ 2 119.0604 0.37
119.0856 C9H11+ 2 119.0855 0.26
121.1011 C9H13+ 2 121.1012 -0.3
123.0804 C8H11O+ 2 123.0804 0.03
128.0619 C10H8+ 2 128.0621 -0.82
129.0699 C10H9+ 2 129.0699 -0.08
130.0778 C10H10+ 2 130.0777 0.89
131.0856 C10H11+ 2 131.0855 0.21
132.0804 C9H10N+ 2 132.0808 -2.75
133.0448 C9H6F+ 1 133.0448 -0.16
133.0647 C9H9O+ 2 133.0648 -0.6
134.0726 C9H10O+ 2 134.0726 -0.23
140.0497 C10H6N+ 2 140.0495 1.51
143.0605 C9H7N2+ 2 143.0604 0.92
147.1043 C10H13N+ 2 147.1043 0.55
149.0961 C10H13O+ 2 149.0961 0.32
160.0557 C10H7FN+ 1 160.0557 -0.33
188.0507 C11H7FNO+ 2 188.0506 0.24
216.0455 C12H7FNO2+ 2 216.0455 0.03
234.0567 C12H9FNO3+ 3 234.0561 2.58
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0386 8522.9 5
57.0335 167937 104
59.0491 13975.2 8
65.0386 10310.4 6
74.0963 3024.5 1
77.0386 2428.3 1
79.0542 18827.2 11
91.0542 744465.9 464
92.0621 4496.9 2
93.07 12685.2 7
95.049 2548 1
96.0444 7635.1 4
103.0542 21903.9 13
105.0699 113956.7 71
107.0855 269604.8 168
109.0649 11894.1 7
115.0542 57235.9 35
116.0621 230293.9 143
119.0604 8602.1 5
119.0856 21000.4 13
121.1011 20182.8 12
123.0804 3909.9 2
128.0619 13071.6 8
129.0699 156161.5 97
130.0778 5116.8 3
131.0856 1600775.8 999
132.0804 11420.4 7
133.0448 51537.1 32
133.0647 12764.3 7
134.0726 184028.5 114
140.0497 2483.3 1
143.0605 7018.5 4
147.1043 7851.6 4
149.0961 75976.4 47
160.0557 50043.9 31
188.0507 190841 119
216.0455 950288.3 593
234.0567 9131.7 5
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