ACCESSION: MSBNK-LCSB-LU050551
RECORD_TITLE: CP-612372; LC-ESI-QFT; MS2; CE: 15; 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 4275
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4271
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 7129894.0625
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$SPLASH: splash10-0udr-0016900000-c8f47af28ac31eb31f49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.19
  94.0299 C5H4NO- 2 94.0298 0.19
  119.0253 C6H3N2O- 1 119.0251 1.59
  122.0246 C6H4NO2- 2 122.0248 -1.06
  133.0282 C6H3N3O- 2 133.0282 -0.02
  134.0363 C6H4N3O- 2 134.036 2.28
  135.0201 C6H3N2O2- 1 135.02 0.53
  138.0197 C6H4NO3- 2 138.0197 0.07
  237.0417 C12H5N4O2- 2 237.0418 -0.52
  240.0417 C12H6N3O3- 3 240.0415 1
  241.0493 C12H7N3O3- 3 241.0493 0.24
  242.0577 C12H8N3O3- 4 242.0571 2.58
  250.0494 C13H6N4O2- 2 250.0496 -0.7
  268.0981 C16H14NO3- 3 268.0979 0.69
  282.1248 C16H16N3O2- 3 282.1248 0
  307.1085 C18H15N2O3- 2 307.1088 -1.12
  327.0889 C19H11N4O2- 2 327.0887 0.5
  330.1247 C20H16N3O2- 2 330.1248 -0.27
  342.1243 C21H16N3O2- 1 342.1248 -1.41
  355.1326 C22H17N3O2- 1 355.1326 -0.01
  358.1198 C21H16N3O3- 1 358.1197 0.25
  359.1503 C21H19N4O2- 1 359.1513 -3.03
  360.1353 C21H18N3O3- 1 360.1354 -0.24
  367.1192 C22H15N4O2- 1 367.12 -2.32
  368.1273 C22H16N4O2- 1 368.1279 -1.52
  369.099 C21H13N4O3- 1 369.0993 -0.94
  370.1054 C21H14N4O3- 1 370.1071 -4.6
  384.1223 C22H16N4O3- 1 384.1228 -1.39
  385.1307 C22H17N4O3- 1 385.1306 0.33
  386.1386 C22H18N4O3- 1 386.1384 0.37
  403.1411 C22H19N4O4- 1 403.1412 -0.29
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.0346 4403.4 1
  94.0299 12524.7 3
  119.0253 4829.1 1
  122.0246 7522.5 1
  133.0282 6293.7 1
  134.0363 6854.4 1
  135.0201 99255.4 24
  138.0197 96761.3 23
  237.0417 31898.5 7
  240.0417 85117.8 20
  241.0493 67043.9 16
  242.0577 11695.9 2
  250.0494 5375.6 1
  268.0981 4877.7 1
  282.1248 586296.9 141
  307.1085 12824.8 3
  327.0889 21600.3 5
  330.1247 4405.6 1
  342.1243 20133.5 4
  355.1326 13724.5 3
  358.1198 10233.5 2
  359.1503 12780.6 3
  360.1353 13403.7 3
  367.1192 29977.5 7
  368.1273 16018.3 3
  369.099 8356.7 2
  370.1054 4825.9 1
  384.1223 4237.8 1
  385.1307 2670156 645
  386.1386 7663 1
  403.1411 4130987.8 999
//