ACCESSION: MSBNK-LCSB-LU050555
RECORD_TITLE: CP-612372; LC-ESI-QFT; MS2; CE: 75; 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 4309
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4306
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 8663317.889648
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: splash10-0006-9400000000-04bb94d9528b9fc917b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.86
57.0346 C3H5O- 1 57.0346 -0.66
64.0067 C3N2- 1 64.0067 0.81
64.0193 C4H2N- 1 64.0193 0.4
65.0145 C3HN2- 1 65.0145 0.09
65.9986 C3NO- 1 65.9985 0.63
66.0349 C4H4N- 1 66.0349 -0.89
68.0142 C3H2NO- 1 68.0142 0.46
74.0038 C5N- 1 74.0036 2
76.0193 C5H2N- 1 76.0193 0.44
77.0145 C4HN2- 1 77.0145 0.32
78.0224 C4H2N2- 1 78.0223 0.38
89.0146 C5HN2- 1 89.0145 0.33
90.0098 C4N3- 2 90.0098 -0.07
90.0224 C5H2N2- 1 90.0223 0.24
90.035 C6H4N- 1 90.0349 1.39
91.0302 C5H3N2- 1 91.0302 -0.18
92.0141 C5H2NO- 2 92.0142 -0.54
94.0299 C5H4NO- 2 94.0298 0.27
102.035 C7H4N- 1 102.0349 0.46
103.0301 C6H3N2- 1 103.0302 -0.25
105.0095 C5HN2O- 1 105.0094 0.43
105.0332 C5H3N3- 2 105.0332 -0.42
106.0172 C5H2N2O- 1 106.0173 -0.2
109.0169 C5H3NO2- 2 109.0169 -0.13
116.0254 C6H2N3- 2 116.0254 -0.04
117.0332 C6H3N3- 2 117.0332 -0.4
117.0458 C7H5N2- 1 117.0458 -0.1
118.0172 C6H2N2O- 1 118.0173 -0.44
118.0297 C7H4NO- 2 118.0298 -0.79
118.0412 C6H4N3- 2 118.0411 1
119.025 C6H3N2O- 1 119.0251 -0.46
121.0408 C6H5N2O- 1 121.0407 0.3
122.0248 C6H4NO2- 2 122.0248 0.13
130.0412 C7H4N3- 2 130.0411 0.66
130.0663 C9H8N- 1 130.0662 0.85
131.0864 C10H11- 1 131.0866 -1.37
132.0204 C6H2N3O- 2 132.0203 0.3
133.0282 C6H3N3O- 2 133.0282 0.21
134.0359 C6H4N3O- 2 134.036 -0.68
135.0199 C6H3N2O2- 1 135.02 -0.49
138.0195 C6H4NO3- 2 138.0197 -1.14
140.051 C10H6N- 1 140.0506 3.08
141.046 C9H5N2- 1 141.0458 1.47
143.0251 C8H3N2O- 1 143.0251 -0.05
146.0975 C10H12N- 1 146.0975 0.15
156.0817 C11H10N- 1 156.0819 -1.36
167.0614 C11H7N2- 1 167.0615 -0.61
168.0456 C11H6NO- 2 168.0455 0.44
169.0409 C10H5N2O- 1 169.0407 0.84
170.0975 C12H12N- 1 170.0975 -0.29
173.0842 C11H11NO- 3 173.0846 -2.12
179.0619 C12H7N2- 1 179.0615 2.44
182.0977 C13H12N- 1 182.0975 0.93
194.0361 C11H4N3O- 3 194.036 0.43
197.0357 C11H5N2O2- 1 197.0357 0.11
206.0975 C15H12N- 2 206.0975 -0.02
207.093 C14H11N2- 2 207.0928 0.96
211.0505 C12H7N2O2- 1 211.0513 -3.91
220.0517 C13H6N3O- 3 220.0516 0.41
220.1006 C15H12N2- 2 220.1006 -0.13
222.0307 C12H4N3O2- 2 222.0309 -0.84
222.0799 C14H10N2O- 2 222.0799 0
223.0876 C14H11N2O- 2 223.0877 -0.54
233.1085 C16H13N2- 2 233.1084 0.19
235.0875 C15H11N2O- 2 235.0877 -0.6
237.1033 C15H13N2O- 2 237.1033 -0.2
238.1114 C15H14N2O- 2 238.1112 0.84
239.0823 C14H11N2O2- 1 239.0826 -1.16
245.0956 C16H11N3- 3 245.0958 -1.09
246.1036 C16H12N3- 3 246.1037 -0.14
247.0749 C15H9N3O- 3 247.0751 -0.96
248.0834 C15H10N3O- 3 248.0829 1.82
250.0869 C16H12NO2- 3 250.0874 -1.65
251.119 C16H15N2O- 2 251.119 -0.07
252.1032 C16H14NO2- 2 252.103 0.62
255.1134 C15H15N2O2- 2 255.1139 -2.1
264.1144 C16H14N3O- 3 264.1142 0.5
282.105 C21H14O- 3 282.105 0.04
306.1033 C21H12N3- 2 306.1037 -1.36
322.0989 C21H12N3O- 2 322.0986 1.04
325.0859 C20H11N3O2- 2 325.0857 0.66
326.0932 C20H12N3O2- 2 326.0935 -0.78
333.116 C22H13N4- 3 333.1146 4.15
335.0938 C21H11N4O- 2 335.0938 -0.11
340.0594 C19H8N4O3- 2 340.0602 -2.39
349.1092 C22H13N4O- 2 349.1095 -0.87
351.0889 C21H11N4O2- 1 351.0887 0.57
351.1246 C22H15N4O- 2 351.1251 -1.63
353.1046 C21H13N4O2- 1 353.1044 0.58
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
50.0035 10005 13
57.0346 11739.1 16
64.0067 6710.1 9
64.0193 8344 11
65.0145 74535.3 102
65.9986 39620.8 54
66.0349 15189.7 20
68.0142 31028.8 42
74.0038 3517.6 4
76.0193 5285.6 7
77.0145 34137.9 46
78.0224 50506 69
89.0146 327519.6 449
90.0098 36110.2 49
90.0224 69075.7 94
90.035 5773.2 7
91.0302 25185.9 34
92.0141 12246.9 16
94.0299 728173.4 999
102.035 20721 28
103.0301 19666.8 26
105.0095 8481.9 11
105.0332 8857.2 12
106.0172 45487.7 62
109.0169 3645.1 5
116.0254 45256.2 62
117.0332 4910.3 6
117.0458 12127.1 16
118.0172 7871.6 10
118.0297 4184.5 5
118.0412 3566 4
119.025 38560 52
121.0408 8305.8 11
122.0248 6873.6 9
130.0412 8171.4 11
130.0663 2411 3
131.0864 6500.6 8
132.0204 23163.3 31
133.0282 363657.4 498
134.0359 7264.1 9
135.0199 7381.9 10
138.0195 17990.6 24
140.051 10087.9 13
141.046 2888.5 3
143.0251 2578.9 3
146.0975 2545 3
156.0817 8507.7 11
167.0614 4142.3 5
168.0456 13363.9 18
169.0409 2444.9 3
170.0975 5061.7 6
173.0842 3164.2 4
179.0619 2498.8 3
182.0977 5661.2 7
194.0361 5004 6
197.0357 4053.2 5
206.0975 3991.7 5
207.093 5203.1 7
211.0505 5104.1 7
220.0517 7903.1 10
220.1006 6749.8 9
222.0307 2340.5 3
222.0799 4723.5 6
223.0876 3252.7 4
233.1085 29164.8 40
235.0875 10777.7 14
237.1033 8465.7 11
238.1114 5699.4 7
239.0823 9563.6 13
245.0956 7368 10
246.1036 3525.2 4
247.0749 3591.8 4
248.0834 3277.6 4
250.0869 6602 9
251.119 22140.8 30
252.1032 2199.9 3
255.1134 3118.1 4
264.1144 6704.9 9
282.105 2059 2
306.1033 2531.4 3
322.0989 4667.1 6
325.0859 6374.1 8
326.0932 6255.7 8
333.116 3154.6 4
335.0938 11305.5 15
340.0594 3350.7 4
349.1092 26288.3 36
351.0889 48326.2 66
351.1246 4512 6
353.1046 17779.4 24
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