ACCESSION: MSBNK-LCSB-LU050552
RECORD_TITLE: CP-612372; LC-ESI-QFT; MS2; CE: 30; 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 4278
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4274
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 6664741.709961
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-0494000000-6b362ad818559ab7fca1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.86
65.0145 C3HN2- 1 65.0145 -1.09
65.9986 C3NO- 1 65.9985 0.4
68.0142 C3H2NO- 1 68.0142 0.69
77.0145 C4HN2- 1 77.0145 0.32
90.0225 C5H2N2- 1 90.0223 1.85
91.0301 C5H3N2- 1 91.0302 -0.77
94.0299 C5H4NO- 2 94.0298 0.43
102.0349 C7H4N- 1 102.0349 0.08
103.0301 C6H3N2- 1 103.0302 -0.55
105.0458 C6H5N2- 1 105.0458 -0.38
106.017 C5H2N2O- 1 106.0173 -2.22
117.0458 C7H5N2- 1 117.0458 0.1
118.041 C6H4N3- 2 118.0411 -0.29
119.0251 C6H3N2O- 1 119.0251 -0.27
122.0247 C6H4NO2- 2 122.0248 -0.12
133.0282 C6H3N3O- 2 133.0282 0.21
134.0359 C6H4N3O- 2 134.036 -0.56
135.02 C6H3N2O2- 1 135.02 0.19
137.0356 C6H5N2O2- 1 137.0357 -0.55
138.0197 C6H4NO3- 2 138.0197 -0.04
161.0361 C8H5N2O2- 1 161.0357 2.69
169.0407 C10H5N2O- 1 169.0407 -0.16
170.0365 C9H4N3O- 2 170.036 2.84
173.0849 C11H11NO- 2 173.0846 1.84
188.1082 C12H14NO- 3 188.1081 0.65
196.0514 C11H6N3O- 3 196.0516 -1.1
197.0358 C11H5N2O2- 1 197.0357 0.73
198.0434 C11H6N2O2- 1 198.0435 -0.49
210.0541 C11H6N4O- 3 210.0547 -3.08
211.0511 C12H7N2O2- 1 211.0513 -0.8
220.0518 C13H6N3O- 3 220.0516 0.62
223.0391 C12H5N3O2- 2 223.0387 1.84
224.0468 C12H6N3O2- 2 224.0466 0.96
229.0257 C11H5N2O4- 2 229.0255 1.05
237.0417 C12H5N4O2- 2 237.0418 -0.39
238.0628 C13H8N3O2- 3 238.0622 2.36
238.111 C15H14N2O- 2 238.1112 -0.51
240.0415 C12H6N3O3- 3 240.0415 0.23
241.0493 C12H7N3O3- 3 241.0493 0.24
242.0571 C12H8N3O3- 3 242.0571 -0.19
246.1043 C16H12N3- 3 246.1037 2.59
250.0495 C13H6N4O2- 2 250.0496 -0.39
251.1186 C16H15N2O- 3 251.119 -1.53
255.1138 C15H15N2O2- 1 255.1139 -0.3
263.1067 C16H13N3O- 3 263.1064 1.14
264.1142 C16H14N3O- 3 264.1142 -0.19
265.1221 C16H15N3O- 3 265.1221 0.11
267.1135 C16H15N2O2- 2 267.1139 -1.68
268.0985 C16H14NO3- 3 268.0979 2.05
270.1138 C16H16NO3- 3 270.1136 0.93
277.098 C17H13N2O2- 2 277.0983 -0.99
282.1248 C16H16N3O2- 3 282.1248 0
284.0826 C18H10N3O- 3 284.0829 -1.2
285.1245 C16H17N2O3- 3 285.1245 0.1
291.1013 C17H13N3O2- 3 291.1013 -0.08
292.1096 C17H14N3O2- 3 292.1092 1.44
307.109 C18H15N2O3- 2 307.1088 0.57
309.0776 C19H9N4O- 3 309.0782 -1.83
315.1147 C20H15N2O2- 1 315.1139 2.62
324.1142 C21H14N3O- 2 324.1142 -0.17
327.0883 C19H11N4O2- 2 327.0887 -1.37
330.1253 C20H16N3O2- 2 330.1248 1.39
333.1247 C20H17N2O3- 1 333.1245 0.83
339.1246 C21H15N4O- 2 339.1251 -1.69
340.1095 C21H14N3O2- 1 340.1092 0.98
341.1167 C21H15N3O2- 1 341.117 -0.84
342.1247 C21H16N3O2- 1 342.1248 -0.16
349.1095 C22H13N4O- 2 349.1095 -0.08
351.088 C21H11N4O2- 1 351.0887 -2.04
351.1254 C22H15N4O- 2 351.1251 0.63
353.1044 C21H13N4O2- 1 353.1044 0.07
354.1254 C22H16N3O2- 1 354.1248 1.66
355.1332 C22H17N3O2- 1 355.1326 1.54
357.1359 C21H17N4O2- 1 357.1357 0.61
358.1196 C21H16N3O3- 1 358.1197 -0.43
359.1279 C21H17N3O3- 1 359.1275 0.98
359.1529 C21H19N4O2- 1 359.1513 4.36
360.1356 C21H18N3O3- 1 360.1354 0.78
367.12 C22H15N4O2- 1 367.12 -0.24
368.1279 C22H16N4O2- 1 368.1279 0.14
369.0994 C21H13N4O3- 1 369.0993 0.21
369.1334 C22H17N4O2- 1 369.1357 -6.18
370.1074 C21H14N4O3- 1 370.1071 0.59
384.1229 C22H16N4O3- 1 384.1228 0.2
385.1307 C22H17N4O3- 1 385.1306 0.33
386.1375 C22H18N4O3- 1 386.1384 -2.55
403.1412 C22H19N4O4- 1 403.1412 0.17
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
57.0345 22042.4 7
65.0145 2988.8 1
65.9986 8876.1 3
68.0142 3733.9 1
77.0145 7985.1 2
90.0225 3432.9 1
91.0301 4068.5 1
94.0299 142635.3 48
102.0349 14037.3 4
103.0301 6619.1 2
105.0458 9616.9 3
106.017 3029.8 1
117.0458 4207.9 1
118.041 13288.5 4
119.0251 92934.7 31
122.0247 71284.5 24
133.0282 765557.1 258
134.0359 55850.2 18
135.02 212574.1 71
137.0356 9379.8 3
138.0197 417969.8 141
161.0361 5185.3 1
169.0407 3867.6 1
170.0365 3583.2 1
173.0849 4924.2 1
188.1082 30841.5 10
196.0514 5342.2 1
197.0358 6962.9 2
198.0434 46366.5 15
210.0541 3353.5 1
211.0511 22231.6 7
220.0518 14601.9 4
223.0391 14017.8 4
224.0468 15147.8 5
229.0257 4824.2 1
237.0417 48514 16
238.0628 4009.1 1
238.111 6733.2 2
240.0415 122998.5 41
241.0493 157638.9 53
242.0571 8173.8 2
246.1043 5023.4 1
250.0495 26056.9 8
251.1186 28395.9 9
255.1138 69902 23
263.1067 6757 2
264.1142 28419.3 9
265.1221 34581.6 11
267.1135 6232 2
268.0985 16793.8 5
270.1138 16776.2 5
277.098 4376.5 1
282.1248 2953339.2 999
284.0826 5962.5 2
285.1245 12358.9 4
291.1013 5535.8 1
292.1096 3715.1 1
307.109 17734.9 5
309.0776 5768.6 1
315.1147 4261.6 1
324.1142 42766.5 14
327.0883 19957.6 6
330.1253 12071.7 4
333.1247 3463.2 1
339.1246 6364.4 2
340.1095 10750.8 3
341.1167 9699.8 3
342.1247 194092.2 65
349.1095 4833.8 1
351.088 3451.7 1
351.1254 20906.4 7
353.1044 13475.5 4
354.1254 4142.5 1
355.1332 32213.2 10
357.1359 13453.3 4
358.1196 28391.7 9
359.1279 4727.9 1
359.1529 4612.8 1
360.1356 27225.8 9
367.12 382641.5 129
368.1279 51341.5 17
369.0994 134685.2 45
369.1334 14008.8 4
370.1074 5059 1
384.1229 8960.2 3
385.1307 777596.6 263
386.1375 5786.6 1
403.1412 88379.8 29
//
