ACCESSION: MSBNK-LCSB-LU050556
RECORD_TITLE: CP-612372; 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 505
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4292
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4291
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-612372
CH$NAME: 2-(2,1,3-Benzoxadiazol-5-yloxy)-N-((4-(1-hydroxy-1-methylethyl)phenyl)methyl)-3-pyridinecarboxamide
CH$NAME: 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H20N4O4
CH$EXACT_MASS: 404.1485
CH$SMILES: CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC3=NON=C3C=C2)C=C1
CH$IUPAC: InChI=1S/C22H20N4O4/c1-22(2,28)15-7-5-14(6-8-15)13-24-20(27)17-4-3-11-23-21(17)29-16-9-10-18-19(12-16)26-30-25-18/h3-12,28H,13H2,1-2H3,(H,24,27)
CH$LINK: CAS
353280-07-6
CH$LINK: PUBCHEM
CID:9865929
CH$LINK: INCHIKEY
QYZRHDNGOVTVDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8041620
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 16.352 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 202.9785
MS$FOCUSED_ION: PRECURSOR_M/Z 403.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8683249.847656
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: splash10-000f-9100000000-13a69da0a76aafb2cf52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.02
57.0346 C3H5O- 1 57.0346 0.68
64.0067 C3N2- 1 64.0067 -0.51
64.0193 C4H2N- 1 64.0193 0.4
65.0145 C3HN2- 1 65.0145 0.09
65.9985 C3NO- 1 65.9985 0.17
66.0349 C4H4N- 1 66.0349 -0.08
68.0142 C3H2NO- 1 68.0142 0.24
74.0035 C5N- 1 74.0036 -1.3
76.0193 C5H2N- 1 76.0193 0.34
77.0145 C4HN2- 1 77.0145 -0.17
78.0224 C4H2N2- 1 78.0223 0.28
89.0145 C5HN2- 1 89.0145 -0.01
90.0097 C4N3- 1 90.0098 -0.41
90.0223 C5H2N2- 1 90.0223 -0.1
90.035 C6H4N- 1 90.0349 0.63
91.0301 C5H3N2- 1 91.0302 -1.1
92.0143 C5H2NO- 1 92.0142 1.37
94.0298 C5H4NO- 2 94.0298 -0.06
102.035 C7H4N- 1 102.0349 0.91
103.0302 C6H3N2- 1 103.0302 -0.18
105.0094 C5HN2O- 1 105.0094 0.07
105.0333 C5H3N3- 2 105.0332 0.59
106.0173 C5H2N2O- 1 106.0173 0.09
109.0169 C5H3NO2- 2 109.0169 -0.48
116.0255 C6H2N3- 2 116.0254 0.28
117.0458 C7H5N2- 1 117.0458 0.03
118.0172 C6H2N2O- 1 118.0173 -0.7
118.0299 C7H4NO- 2 118.0298 0.31
119.0251 C6H3N2O- 1 119.0251 0.5
121.0409 C6H5N2O- 1 121.0407 1.37
132.0203 C6H2N3O- 2 132.0203 -0.62
133.0281 C6H3N3O- 2 133.0282 -0.25
140.0506 C10H6N- 1 140.0506 0.35
156.0818 C11H10N- 1 156.0819 -0.68
167.0614 C11H7N2- 1 167.0615 -0.25
168.0456 C11H6NO- 2 168.0455 0.81
170.0977 C12H12N- 1 170.0975 1.14
182.0974 C13H12N- 2 182.0975 -0.91
206.0976 C15H12N- 2 206.0975 0.2
220.0508 C13H6N3O- 3 220.0516 -3.89
222.0796 C14H10N2O- 2 222.0799 -0.96
233.1085 C16H13N2- 2 233.1084 0.38
235.088 C15H11N2O- 2 235.0877 1.28
237.1031 C15H13N2O- 2 237.1033 -1.03
239.0827 C14H11N2O2- 1 239.0826 0.24
245.0958 C16H11N3- 3 245.0958 -0.34
247.075 C15H9N3O- 3 247.0751 -0.47
249.1028 C16H13N2O- 3 249.1033 -2.17
251.1189 C16H15N2O- 2 251.119 -0.32
284.0835 C18H10N3O- 3 284.0829 2.13
306.1033 C21H12N3- 2 306.1037 -1.06
322.0983 C21H12N3O- 2 322.0986 -0.85
340.06 C19H8N4O3- 2 340.0602 -0.69
349.1113 C22H13N4O- 2 349.1095 5.17
351.088 C21H11N4O2- 1 351.0887 -2.21
353.1047 C21H13N4O2- 1 353.1044 0.76
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0035 15665.3 28
57.0346 5937.3 10
64.0067 5363.8 9
64.0193 9188.1 16
65.0145 100055.2 184
65.9985 36697.6 67
66.0349 28456.8 52
68.0142 16095.4 29
74.0035 2306.5 4
76.0193 10336.2 19
77.0145 26707.2 49
78.0224 47463.7 87
89.0145 405885.9 749
90.0097 30895.4 57
90.0223 29250.6 53
90.035 7320.7 13
91.0301 16046.7 29
92.0143 15461.9 28
94.0298 541276.9 999
102.035 10175.8 18
103.0302 11741 21
105.0094 6964.1 12
105.0333 4274.5 7
106.0173 24951 46
109.0169 2411.3 4
116.0255 32730 60
117.0458 7864.7 14
118.0172 3473.4 6
118.0299 3239.1 5
119.0251 20679.4 38
121.0409 4437.2 8
132.0203 16737.2 30
133.0281 86116.1 158
140.0506 8570.9 15
156.0818 7547.2 13
167.0614 2532.7 4
168.0456 2272.2 4
170.0977 3408.1 6
182.0974 2504.9 4
206.0976 6274.1 11
220.0508 3943.6 7
222.0796 5791.7 10
233.1085 24163.4 44
235.088 10139.9 18
237.1031 2717.4 5
239.0827 5452.5 10
245.0958 2309.5 4
247.075 5486.4 10
249.1028 2004.9 3
251.1189 4104.4 7
284.0835 4800.3 8
306.1033 3977.2 7
322.0983 3268.4 6
340.06 6871.4 12
349.1113 2625.2 4
351.088 11002.5 20
353.1047 3224.9 5
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