ACCESSION: MSBNK-LCSB-LU050553
RECORD_TITLE: CP-612372; 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 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 4291
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4290
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.352 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 9298657.6875
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-2932000000-88890cd213acd8ef8fd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.92
65.0146 C3HN2- 1 65.0145 0.56
65.9985 C3NO- 1 65.9985 -0.18
68.0142 C3H2NO- 1 68.0142 0.8
74.0037 C5N- 1 74.0036 0.97
77.0145 C4HN2- 1 77.0145 0.22
78.0224 C4H2N2- 1 78.0223 0.87
89.0146 C5HN2- 1 89.0145 0.59
90.0098 C4N3- 2 90.0098 0.27
90.0224 C5H2N2- 1 90.0223 0.15
91.0301 C5H3N2- 1 91.0302 -0.27
92.0142 C5H2NO- 2 92.0142 -0.2
94.0299 C5H4NO- 2 94.0298 0.19
102.0223 C6H2N2- 1 102.0223 -0.11
102.035 C7H4N- 1 102.0349 0.46
103.0302 C6H3N2- 1 103.0302 0.71
104.0381 C6H4N2- 1 104.038 1
105.0095 C5HN2O- 1 105.0094 0.36
105.0332 C5H3N3- 2 105.0332 -0.06
105.0456 C6H5N2- 1 105.0458 -1.76
106.0173 C5H2N2O- 1 106.0173 0.16
109.0169 C5H3NO2- 2 109.0169 0.15
116.0254 C6H2N3- 2 116.0254 0.15
117.0332 C6H3N3- 2 117.0332 -0.66
117.046 C7H5N2- 1 117.0458 1.21
118.0172 C6H2N2O- 1 118.0173 -0.5
118.041 C6H4N3- 2 118.0411 -0.29
119.0251 C6H3N2O- 1 119.0251 -0.14
121.0407 C6H5N2O- 1 121.0407 -0.2
122.0247 C6H4NO2- 2 122.0248 -0.12
130.0412 C7H4N3- 2 130.0411 1.01
130.0664 C9H8N- 1 130.0662 1.32
131.0863 C10H11- 1 131.0866 -2.53
132.0206 C6H2N3O- 2 132.0203 1.8
133.0282 C6H3N3O- 2 133.0282 0.21
134.0359 C6H4N3O- 2 134.036 -0.33
135.02 C6H3N2O2- 1 135.02 0.19
137.0359 C6H5N2O2- 1 137.0357 1.46
138.0197 C6H4NO3- 2 138.0197 0.07
141.046 C9H5N2- 1 141.0458 1.15
143.025 C8H3N2O- 1 143.0251 -0.79
146.0359 C7H4N3O- 2 146.036 -0.7
146.0976 C10H12N- 1 146.0975 0.36
156.082 C11H10N- 1 156.0819 0.89
161.0357 C8H5N2O2- 1 161.0357 0.22
167.0616 C11H7N2- 1 167.0615 0.85
168.0457 C11H6NO- 2 168.0455 1.26
169.0411 C10H5N2O- 1 169.0407 2.19
170.0977 C12H12N- 1 170.0975 0.96
173.0846 C11H11NO- 2 173.0846 -0.01
179.0612 C12H7N2- 2 179.0615 -1.65
186.0559 C11H8NO2- 2 186.0561 -1.06
188.1081 C12H14NO- 3 188.1081 0.32
196.0514 C11H6N3O- 3 196.0516 -1.18
197.0353 C11H5N2O2- 1 197.0357 -1.9
197.0719 C12H9N2O- 2 197.072 -0.48
198.0436 C11H6N2O2- 1 198.0435 0.59
210.0312 C11H4N3O2- 2 210.0309 1.37
211.0512 C12H7N2O2- 1 211.0513 -0.37
213.0303 C11H5N2O3- 2 213.0306 -1.44
220.0517 C13H6N3O- 3 220.0516 0.48
222.0306 C12H4N3O2- 2 222.0309 -1.53
222.0799 C14H10N2O- 2 222.0799 0.14
223.0388 C12H5N3O2- 2 223.0387 0.13
224.0468 C12H6N3O2- 2 224.0466 0.96
228.1033 C14H14NO2- 2 228.103 1.22
229.0253 C11H5N2O4- 2 229.0255 -0.62
237.0418 C12H5N4O2- 2 237.0418 0.12
237.1037 C15H13N2O- 2 237.1033 1.61
238.0623 C13H8N3O2- 2 238.0622 0.25
238.1112 C15H14N2O- 2 238.1112 0.26
239.0828 C14H11N2O2- 1 239.0826 0.62
240.0415 C12H6N3O3- 3 240.0415 -0.02
240.0903 C14H12N2O2- 1 240.0904 -0.64
241.0496 C12H7N3O3- 3 241.0493 1.32
246.1034 C16H12N3- 3 246.1037 -1.2
247.1114 C16H13N3- 3 247.1115 -0.26
248.0828 C15H10N3O- 3 248.0829 -0.7
249.1029 C16H13N2O- 3 249.1033 -1.56
250.0493 C13H6N4O2- 2 250.0496 -1.25
250.0871 C16H12NO2- 2 250.0874 -1.04
251.119 C16H15N2O- 2 251.119 0.11
252.1032 C16H14NO2- 2 252.103 0.75
253.0982 C15H13N2O2- 1 253.0983 -0.2
255.114 C15H15N2O2- 1 255.1139 0.24
264.1143 C16H14N3O- 3 264.1142 0.16
265.1222 C16H15N3O- 3 265.1221 0.57
267.1135 C16H15N2O2- 2 267.1139 -1.45
268.0983 C16H14NO3- 3 268.0979 1.37
277.0969 C17H13N2O2- 2 277.0983 -4.96
282.1248 C16H16N3O2- 3 282.1248 0.11
285.1247 C16H17N2O3- 3 285.1245 0.74
291.1014 C17H13N3O2- 3 291.1013 0.34
292.1098 C17H14N3O2- 3 292.1092 2.07
300.1134 C19H14N3O- 3 300.1142 -2.83
309.0783 C19H9N4O- 3 309.0782 0.34
314.0938 C19H12N3O2- 2 314.0935 1.03
315.1156 C20H15N2O2- 1 315.1139 5.34
323.1069 C21H13N3O- 2 323.1064 1.38
324.1142 C21H14N3O- 2 324.1142 -0.07
325.0856 C20H11N3O2- 2 325.0857 -0.18
326.0937 C20H12N3O2- 2 326.0935 0.53
339.1256 C21H15N4O- 2 339.1251 1.37
340.109 C21H14N3O2- 1 340.1092 -0.45
341.1023 C20H13N4O2- 2 341.1044 -6.11
341.1191 C21H15N3O2- 1 341.117 6.31
342.0887 C20H12N3O3- 2 342.0884 0.84
342.1249 C21H16N3O2- 1 342.1248 0.19
349.1094 C22H13N4O- 2 349.1095 -0.34
351.0886 C21H11N4O2- 1 351.0887 -0.39
351.125 C22H15N4O- 2 351.1251 -0.5
353.1038 C21H13N4O2- 1 353.1044 -1.84
354.1254 C22H16N3O2- 1 354.1248 1.57
355.1314 C22H17N3O2- 1 355.1326 -3.45
357.1357 C21H17N4O2- 1 357.1357 0.1
358.1211 C21H16N3O3- 1 358.1197 3.92
367.12 C22H15N4O2- 1 367.12 -0.24
368.1279 C22H16N4O2- 1 368.1279 -0.03
369.0992 C21H13N4O3- 1 369.0993 -0.28
369.1355 C22H17N4O2- 1 369.1357 -0.47
385.1301 C22H17N4O3- 1 385.1306 -1.26
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
57.0345 22617.8 11
65.0146 26885.9 13
65.9985 34119.1 17
68.0142 21700.3 11
74.0037 2894.5 1
77.0145 25879.4 13
78.0224 21236.7 10
89.0146 40205.8 20
90.0098 8903.8 4
90.0224 47668.1 24
91.0301 20201.4 10
92.0142 5235.1 2
94.0299 491063.6 249
102.0223 3283.1 1
102.035 29826.5 15
103.0302 19164.1 9
104.0381 5311.6 2
105.0095 4385.4 2
105.0332 8024.8 4
105.0456 6514.7 3
106.0173 23622.7 12
109.0169 2787.1 1
116.0254 12804.6 6
117.0332 3467.5 1
117.046 16972.6 8
118.0172 11041.8 5
118.041 16109.7 8
119.0251 178928 91
121.0407 2126.1 1
122.0247 62065.8 31
130.0412 9385.4 4
130.0664 5465.1 2
131.0863 3656.4 1
132.0206 4912.8 2
133.0282 1963658.2 999
134.0359 49739.7 25
135.02 133778.4 68
137.0359 6477.4 3
138.0197 281756.8 143
141.046 3398.9 1
143.025 3198.9 1
146.0359 2436.2 1
146.0976 20424.4 10
156.082 6488.7 3
161.0357 6403.8 3
167.0616 6886.2 3
168.0457 17437.7 8
169.0411 4112.9 2
170.0977 15451.4 7
173.0846 42690.7 21
179.0612 2842.9 1
186.0559 4800.5 2
188.1081 73969.9 37
196.0514 4213.7 2
197.0353 7904.6 4
197.0719 11020.1 5
198.0436 36699.4 18
210.0312 3238.8 1
211.0512 27325.5 13
213.0303 3098.2 1
220.0517 24449.6 12
222.0306 3783.4 1
222.0799 3441.3 1
223.0388 12914.8 6
224.0468 3828.5 1
228.1033 4139.9 2
229.0253 4726.4 2
237.0418 19807.1 10
237.1037 5501.3 2
238.0623 4471 2
238.1112 31962.3 16
239.0828 3348.6 1
240.0415 18796.4 9
240.0903 5729.1 2
241.0496 11466.1 5
246.1034 8451.1 4
247.1114 3179 1
248.0828 5350 2
249.1029 5521 2
250.0493 4044.7 2
250.0871 13900.9 7
251.119 75976 38
252.1032 3534.1 1
253.0982 3572.6 1
255.114 128502 65
264.1143 42291.5 21
265.1222 88996.3 45
267.1135 4183.2 2
268.0983 10650 5
277.0969 3303 1
282.1248 575920.6 292
285.1247 16672.9 8
291.1014 5073.3 2
292.1098 3377.6 1
300.1134 4180.6 2
309.0783 4223.7 2
314.0938 9012.1 4
315.1156 3538.1 1
323.1069 10694.9 5
324.1142 69020.2 35
325.0856 3454.8 1
326.0937 55118.4 28
339.1256 13502.5 6
340.109 9082.1 4
341.1023 5791 2
341.1191 3855.1 1
342.0887 6724.9 3
342.1249 26201.7 13
349.1094 13928.7 7
351.0886 17536.4 8
351.125 30137.3 15
353.1038 9848.2 5
354.1254 3493.1 1
355.1314 3736.9 1
357.1357 2555.8 1
358.1211 5100.5 2
367.12 251717.5 128
368.1279 3490.1 1
369.0992 119724.6 60
369.1355 31394 15
385.1301 12963.8 6
//
