ACCESSION: MSBNK-LCSB-LU050554
RECORD_TITLE: CP-612372; 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 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 4264
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4262
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.352 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 9318949.667969
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: splash10-001l-6921000000-754e4e33ceb697332c38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.57
57.0345 C3H5O- 1 57.0346 -1.46
64.0067 C3N2- 1 64.0067 0.45
64.0192 C4H2N- 1 64.0193 -1.39
65.0145 C3HN2- 1 65.0145 -0.5
65.9985 C3NO- 1 65.9985 -0.18
66.0349 C4H4N- 1 66.0349 0.15
68.0142 C3H2NO- 1 68.0142 -0.1
77.0145 C4HN2- 1 77.0145 0.03
78.0223 C4H2N2- 1 78.0223 -0.21
89.0145 C5HN2- 1 89.0145 -0.27
90.0098 C4N3- 2 90.0098 -0.07
90.0223 C5H2N2- 1 90.0223 -0.36
91.0301 C5H3N2- 1 91.0302 -0.52
92.0141 C5H2NO- 2 92.0142 -0.45
94.0298 C5H4NO- 2 94.0298 -0.3
102.0224 C6H2N2- 1 102.0223 0.04
102.0349 C7H4N- 1 102.0349 0.01
103.0301 C6H3N2- 1 103.0302 -0.55
104.038 C6H4N2- 1 104.038 0.04
105.0093 C5HN2O- 1 105.0094 -1.09
105.0332 C5H3N3- 2 105.0332 -0.49
106.0172 C5H2N2O- 1 106.0173 -0.42
109.0169 C5H3NO2- 2 109.0169 -0.13
116.0254 C6H2N3- 2 116.0254 -0.5
117.0333 C6H3N3- 2 117.0332 0.19
117.0457 C7H5N2- 1 117.0458 -0.75
118.0171 C6H2N2O- 1 118.0173 -1.22
118.0411 C6H4N3- 2 118.0411 -0.17
119.025 C6H3N2O- 1 119.0251 -0.59
121.0407 C6H5N2O- 1 121.0407 -0.71
122.0247 C6H4NO2- 2 122.0248 -0.12
130.041 C7H4N3- 2 130.0411 -0.28
130.0662 C9H8N- 1 130.0662 0.03
131.0865 C10H11- 1 131.0866 -1.02
132.0203 C6H2N3O- 2 132.0203 -0.05
133.0281 C6H3N3O- 2 133.0282 -0.25
134.036 C6H4N3O- 2 134.036 0.12
135.02 C6H3N2O2- 1 135.02 -0.04
138.0196 C6H4NO3- 2 138.0197 -0.59
140.051 C10H6N- 1 140.0506 2.97
143.0251 C8H3N2O- 1 143.0251 0.38
146.036 C7H4N3O- 2 146.036 0.35
146.0975 C10H12N- 1 146.0975 -0.17
156.0821 C11H10N- 1 156.0819 1.18
167.0616 C11H7N2- 1 167.0615 0.48
168.0453 C11H6NO- 2 168.0455 -0.92
169.0406 C10H5N2O- 1 169.0407 -0.7
170.0358 C9H4N3O- 3 170.036 -1.02
170.0974 C12H12N- 1 170.0975 -0.47
173.0846 C11H11NO- 2 173.0846 -0.19
179.0616 C12H7N2- 1 179.0615 0.74
182.0977 C13H12N- 1 182.0975 0.85
185.0348 C10H5N2O2- 1 185.0357 -4.36
186.0557 C11H8NO2- 2 186.0561 -1.79
188.1081 C12H14NO- 3 188.1081 0.32
194.0361 C11H4N3O- 3 194.036 0.82
196.0519 C11H6N3O- 3 196.0516 1.31
197.0355 C11H5N2O2- 1 197.0357 -0.82
197.0722 C12H9N2O- 2 197.072 0.61
198.0433 C11H6N2O2- 1 198.0435 -1.03
207.0927 C14H11N2- 2 207.0928 -0.59
210.0315 C11H4N3O2- 2 210.0309 2.83
211.0511 C12H7N2O2- 1 211.0513 -0.95
220.0514 C13H6N3O- 3 220.0516 -1.12
220.1007 C15H12N2- 2 220.1006 0.63
222.0305 C12H4N3O2- 2 222.0309 -2.01
222.0796 C14H10N2O- 2 222.0799 -1.3
223.0389 C12H5N3O2- 2 223.0387 0.61
223.0873 C14H11N2O- 2 223.0877 -1.63
224.0461 C12H6N3O2- 2 224.0466 -1.97
233.1089 C16H13N2- 2 233.1084 1.89
235.0871 C15H11N2O- 3 235.0877 -2.36
237.0419 C12H5N4O2- 2 237.0418 0.38
237.1035 C15H13N2O- 2 237.1033 0.58
238.111 C15H14N2O- 2 238.1112 -0.51
239.0828 C14H11N2O2- 1 239.0826 1.01
240.0902 C14H12N2O2- 1 240.0904 -1.15
245.0962 C16H11N3- 3 245.0958 1.34
246.1035 C16H12N3- 3 246.1037 -0.64
247.0753 C15H9N3O- 3 247.0751 0.95
247.1109 C16H13N3- 3 247.1115 -2.54
248.0827 C15H10N3O- 3 248.0829 -0.89
249.1029 C16H13N2O- 3 249.1033 -1.68
250.0871 C16H12NO2- 2 250.0874 -1.04
251.1189 C16H15N2O- 2 251.119 -0.19
252.1031 C16H14NO2- 2 252.103 0.2
255.1138 C15H15N2O2- 1 255.1139 -0.54
263.1058 C16H13N3O- 3 263.1064 -2.34
264.1141 C16H14N3O- 3 264.1142 -0.65
265.122 C16H15N3O- 3 265.1221 -0.24
270.1142 C16H16NO3- 3 270.1136 2.39
282.1067 C21H14O- 2 282.105 6.1
282.1245 C16H16N3O2- 2 282.1248 -1.08
285.124 C16H17N2O3- 2 285.1245 -1.5
300.1144 C19H14N3O- 3 300.1142 0.42
309.0776 C19H9N4O- 3 309.0782 -2.03
314.0929 C19H12N3O2- 2 314.0935 -1.98
323.1075 C21H13N3O- 2 323.1064 3.46
324.114 C21H14N3O- 2 324.1142 -0.83
325.0848 C20H11N3O2- 2 325.0857 -2.71
326.0936 C20H12N3O2- 2 326.0935 0.34
333.1145 C22H13N4- 3 333.1146 -0.34
335.0925 C21H11N4O- 2 335.0938 -3.84
339.1246 C21H15N4O- 2 339.1251 -1.51
340.1078 C21H14N3O2- 1 340.1092 -3.95
341.1042 C20H13N4O2- 2 341.1044 -0.57
342.0883 C20H12N3O3- 2 342.0884 -0.32
349.1091 C22H13N4O- 2 349.1095 -1.04
351.0885 C21H11N4O2- 1 351.0887 -0.73
351.125 C22H15N4O- 2 351.1251 -0.32
353.1038 C21H13N4O2- 1 353.1044 -1.66
367.1198 C22H15N4O2- 1 367.12 -0.66
369.0987 C21H13N4O3- 1 369.0993 -1.69
369.1355 C22H17N4O2- 1 369.1357 -0.64
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
50.0036 6085.4 5
57.0345 20200.8 17
64.0067 2825.6 2
64.0192 2373.2 2
65.0145 55142.5 48
65.9985 43642.9 38
66.0349 8604.8 7
68.0142 40567.5 35
77.0145 33002 29
78.0223 39798.6 35
89.0145 141375.2 125
90.0098 34916.2 30
90.0223 89565.9 79
91.0301 25042.8 22
92.0141 8326.1 7
94.0298 745665.9 660
102.0224 3914.4 3
102.0349 22794.5 20
103.0301 27945.9 24
104.038 2518.9 2
105.0093 7035.1 6
105.0332 13608.9 12
106.0172 46001.5 40
109.0169 3674.9 3
116.0254 31257.5 27
117.0333 5173.3 4
117.0457 19534.6 17
118.0171 17585.8 15
118.0411 9221.7 8
119.025 96908 85
121.0407 8311.9 7
122.0247 33991.8 30
130.041 14357.2 12
130.0662 6484.7 5
131.0865 8849.2 7
132.0203 16115.6 14
133.0281 1128180.9 999
134.036 20669.5 18
135.02 36178.5 32
138.0196 82298 72
140.051 2987.4 2
143.0251 3836.2 3
146.036 2530.5 2
146.0975 12112.4 10
156.0821 7866.9 6
167.0616 8589.6 7
168.0453 20700.2 18
169.0406 4500.5 3
170.0358 2416.1 2
170.0974 16759.3 14
173.0846 24675.7 21
179.0616 2627 2
182.0977 3726.6 3
185.0348 3064.4 2
186.0557 4699.6 4
188.1081 13757 12
194.0361 3126.3 2
196.0519 3397.6 3
197.0355 5619.6 4
197.0722 5455.3 4
198.0433 7664.1 6
207.0927 5056.7 4
210.0315 2755.7 2
211.0511 19117 16
220.0514 17717.6 15
220.1007 8151.7 7
222.0305 4028.1 3
222.0796 6520.5 5
223.0389 4321.6 3
223.0873 3088.8 2
224.0461 2693.3 2
233.1089 7345 6
235.0871 3312.5 2
237.0419 5780.4 5
237.1035 13149.9 11
238.111 28224.2 24
239.0828 5416.1 4
240.0902 4812.9 4
245.0962 7144.1 6
246.1035 6160.2 5
247.0753 5190 4
247.1109 4535.4 4
248.0827 4476.4 3
249.1029 6358.2 5
250.0871 13040.5 11
251.1189 59406.4 52
252.1031 9172.7 8
255.1138 43219.3 38
263.1058 6621.2 5
264.1141 39568.3 35
265.122 23391.2 20
270.1142 3904.2 3
282.1067 3768.7 3
282.1245 22721.4 20
285.124 5894.1 5
300.1144 4086 3
309.0776 2660.4 2
314.0929 8620.1 7
323.1075 16001.9 14
324.114 15579.8 13
325.0848 9168.6 8
326.0936 38307.1 33
333.1145 10299.6 9
335.0925 7453.1 6
339.1246 4898.2 4
340.1078 3998.8 3
341.1042 6245.3 5
342.0883 3352.5 2
349.1091 65463.9 57
351.0885 55483.1 49
351.125 20990.7 18
353.1038 16138.7 14
367.1198 45976.8 40
369.0987 22387.6 19
369.1355 9119.7 8
//
