ACCESSION: MSBNK-LCSB-LU109305
RECORD_TITLE: CP-457677; 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 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 8673
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8672
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.689 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9163494.375
MS$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$SPLASH: splash10-00l6-4910000000-63e56700f49e4088908d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.92
53.0387 C4H5+ 1 53.0386 1.84
57.0335 C3H5O+ 1 57.0335 0.33
59.0491 C3H7O+ 1 59.0491 -0.13
65.0386 C5H5+ 1 65.0386 -0.38
74.0962 C4H12N+ 1 74.0964 -2.87
75.0225 C6H3+ 1 75.0229 -5.14
78.0339 C5H4N+ 2 78.0338 0.44
79.0542 C6H7+ 2 79.0542 0.28
89.0385 C7H5+ 2 89.0386 -0.45
91.0543 C7H7+ 2 91.0542 0.26
92.0621 C7H8+ 2 92.0621 0.69
93.0699 C7H9+ 2 93.0699 0.21
95.0129 C5H3O2+ 2 95.0128 1.15
95.0491 C6H7O+ 2 95.0491 -0.14
96.0444 C5H6NO+ 2 96.0444 -0.24
103.0542 C8H7+ 2 103.0542 0.05
105.0699 C8H9+ 2 105.0699 0.42
107.0856 C8H11+ 2 107.0855 0.35
109.0649 C7H9O+ 2 109.0648 0.71
113.0396 C6H6FO+ 2 113.0397 -0.64
115.0543 C9H7+ 2 115.0542 0.3
116.0621 C9H8+ 2 116.0621 0.34
119.0604 C7H7N2+ 2 119.0604 0.24
119.0856 C9H11+ 2 119.0855 0.52
121.1011 C9H13+ 2 121.1012 -0.43
122.0403 C7H5FN+ 1 122.0401 1.62
123.035 C6H4FN2+ 1 123.0353 -2.18
123.0805 C8H11O+ 2 123.0804 0.4
128.0621 C10H8+ 2 128.0621 0.25
129.0699 C10H9+ 2 129.0699 -0.08
130.0777 C10H10+ 2 130.0777 -0.17
131.0856 C10H11+ 2 131.0855 0.56
132.0808 C9H10N+ 2 132.0808 0.48
133.0448 C9H6F+ 1 133.0448 0.18
134.0726 C9H10O+ 2 134.0726 0
140.0495 C10H6N+ 2 140.0495 0.09
143.0603 C9H7N2+ 2 143.0604 -0.25
145.0644 C10H9O+ 2 145.0648 -2.71
146.0401 C9H5FN+ 1 146.0401 0.05
146.096 C10H12N+ 2 146.0964 -2.71
148.0191 C8H3FNO+ 2 148.0193 -1.71
149.0959 C10H13O+ 2 149.0961 -1.12
152.0505 C8H7FNO+ 2 152.0506 -0.77
155.0603 C10H7N2+ 2 155.0604 -0.77
158.04 C10H5FN+ 1 158.0401 -0.09
158.0599 C10H8NO+ 2 158.06 -1.13
160.0558 C10H7FN+ 1 160.0557 0.53
164.0505 C9H7FNO+ 2 164.0506 -0.47
168.0446 C11H6NO+ 2 168.0444 1.2
168.056 C12H8O+ 2 168.057 -5.53
188.0507 C11H7FNO+ 2 188.0506 0.4
216.0456 C12H7FNO2+ 2 216.0455 0.31
234.0559 C12H9FNO3+ 3 234.0561 -0.88
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0022 2772.7 2
53.0387 17473.7 15
57.0335 84700.1 77
59.0491 12081.7 11
65.0386 26625.2 24
74.0962 2195.4 2
75.0225 2301 2
78.0339 7411.6 6
79.0542 43501.8 39
89.0385 5947.2 5
91.0543 1096510.1 999
92.0621 12646.8 11
93.0699 9239.3 8
95.0129 2903.5 2
95.0491 12619.1 11
96.0444 38292 34
103.0542 43962.8 40
105.0699 145860 132
107.0856 184194.2 167
109.0649 31540.4 28
113.0396 3031.2 2
115.0543 114823.6 104
116.0621 360463.8 328
119.0604 16199.7 14
119.0856 10927.5 9
121.1011 9104.7 8
122.0403 4897.9 4
123.035 3897.6 3
123.0805 4407.3 4
128.0621 31407.7 28
129.0699 138235 125
130.0777 8708.2 7
131.0856 502414.2 457
132.0808 13327.6 12
133.0448 236108.4 215
134.0726 211834.1 192
140.0495 19477.6 17
143.0603 7811.6 7
145.0644 4808.4 4
146.0401 5464 4
146.096 3288.9 2
148.0191 3509.9 3
149.0959 5108 4
152.0505 3378.1 3
155.0603 4200 3
158.04 6356.6 5
158.0599 2501.2 2
160.0558 148648.5 135
164.0505 5418.3 4
168.0446 5447.1 4
168.056 2703.4 2
188.0507 303777.7 276
216.0456 356869.8 325
234.0559 6111.3 5
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