ACCESSION: MSBNK-LCSB-LU063155
RECORD_TITLE: SSR161421; 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 631
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 4526
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4524
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR161421
CH$NAME: N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H20N4O2
CH$EXACT_MASS: 408.1586
CH$SMILES: COC1=CC=C(C=C1)C(=O)NC1=C(C#N)C(NCC2=CC=CC=C2)=C2C=CC=CC2=N1
CH$IUPAC: InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)
CH$LINK: PUBCHEM
CID:10201497
CH$LINK: INCHIKEY
FFHQNQNMELQOEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8376996
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 16.904 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 350.0275
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1513
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19473877.50684
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: splash10-0api-3890000000-bab6d0bd49e9479d1a26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.33
64.0067 C3N2- 1 64.0067 -0.51
65.0145 C3HN2- 1 65.0145 0.21
65.9985 C3NO- 1 65.9985 0.05
80.0016 C3N2O- 1 80.0016 -0.24
90.0098 C4N3- 2 90.0098 0.02
93.0346 C6H5O- 2 93.0346 0.28
95.0139 C5H3O2- 2 95.0139 -0.01
102.0349 C7H4N- 1 102.0349 0.16
108.0217 C6H4O2- 2 108.0217 -0.19
115.0301 C7H3N2- 1 115.0302 -0.64
117.0457 C7H5N2- 1 117.0458 -0.62
118.0299 C7H4NO- 2 118.0298 0.12
126.0352 C9H4N- 1 126.0349 2.27
127.0305 C8H3N2- 1 127.0302 2.25
128.0381 C8H4N2- 1 128.038 0.83
128.0507 C9H6N- 1 128.0506 0.92
130.0299 C8H4NO- 2 130.0298 0.8
131.0377 C8H5NO- 2 131.0377 0.47
139.03 C9H3N2- 1 139.0302 -1.29
140.0255 C8H2N3- 2 140.0254 0.72
141.0333 C8H3N3- 2 141.0332 0.52
141.0458 C9H5N2- 1 141.0458 0.18
142.0411 C8H4N3- 2 142.0411 0
152.0254 C9H2N3- 2 152.0254 0.07
153.0332 C9H3N3- 2 153.0332 -0.51
153.0456 C10H5N2- 1 153.0458 -1.12
155.0252 C9H3N2O- 1 155.0251 0.65
155.0488 C9H5N3- 2 155.0489 -0.66
156.033 C9H4N2O- 1 156.0329 0.38
159.0325 C9H5NO2- 2 159.0326 -0.21
160.028 C8H4N2O2- 1 160.0278 1.25
166.0411 C10H4N3- 2 166.0411 0.12
168.0567 C10H6N3- 2 168.0567 0.06
169.0406 C10H5N2O- 1 169.0407 -0.52
170.0362 C9H4N3O- 2 170.036 1.05
171.0567 C10H7N2O- 1 171.0564 1.93
180.0442 C10H4N4- 2 180.0441 0.36
181.0284 C10H3N3O- 2 181.0282 1.51
181.0521 C10H5N4- 2 181.052 0.63
182.036 C10H4N3O- 2 182.036 0.34
183.0202 C10H3N2O2- 1 183.02 0.89
183.0438 C10H5N3O- 2 183.0438 -0.14
184.0275 C10H4N2O2- 1 184.0278 -1.58
193.0522 C11H5N4- 2 193.052 1.1
194.0361 C11H4N3O- 2 194.036 0.43
194.0597 C11H6N4- 2 194.0598 -0.23
195.0676 C11H7N4- 2 195.0676 -0.14
201.0182 C12HN4- 1 201.0207 -12.12
204.0691 C14H8N2- 1 204.0693 -0.94
207.0312 C11H3N4O- 2 207.0312 0
208.0388 C11H4N4O- 2 208.0391 -1.31
209.0468 C11H5N4O- 2 209.0469 -0.19
217.0773 C15H9N2- 1 217.0771 0.89
218.0612 C15H8NO- 2 218.0611 0.3
218.0723 C14H8N3- 2 218.0724 -0.42
219.0565 C14H7N2O- 1 219.0564 0.32
222.0565 C14H8NO2- 2 222.0561 2.23
228.0695 C16H8N2- 1 228.0693 1.08
229.0645 C15H7N3- 2 229.0645 -0.1
230.0725 C15H8N3- 2 230.0724 0.7
231.057 C15H7N2O- 1 231.0564 2.52
231.0799 C15H9N3- 2 231.0802 -1.2
232.0641 C15H8N2O- 1 232.0642 -0.38
232.0881 C15H10N3- 2 232.088 0.45
233.0485 C15H7NO2- 2 233.0482 1.36
233.0725 C15H9N2O- 1 233.072 1.79
234.0436 C14H6N2O2- 1 234.0435 0.66
234.0562 C15H8NO2- 2 234.0561 0.78
235.0513 C14H7N2O2- 1 235.0513 0.02
244.088 C16H10N3- 2 244.088 0.03
245.0594 C15H7N3O- 2 245.0595 -0.18
245.0711 C16H9N2O- 1 245.072 -3.8
245.0833 C15H9N4- 2 245.0833 0.05
246.0678 C15H8N3O- 2 246.0673 2
247.0521 C15H7N2O2- 2 247.0513 3.26
255.0802 C17H9N3- 2 255.0802 -0.13
257.0595 C16H7N3O- 2 257.0595 0.16
258.0673 C16H8N3O- 2 258.0673 0.11
259.051 C16H7N2O2- 1 259.0513 -1.21
259.0755 C16H9N3O- 2 259.0751 1.59
260.0592 C16H8N2O2- 1 260.0591 0.26
260.0829 C16H10N3O- 2 260.0829 -0.11
261.0671 C16H9N2O2- 2 261.067 0.45
271.0628 C16H7N4O- 2 271.0625 0.83
271.099 C17H11N4- 2 271.0989 0.24
272.0704 C16H8N4O- 2 272.0704 0
273.0547 C16H7N3O2- 2 273.0544 1.2
273.0784 C16H9N4O- 2 273.0782 0.96
274.0621 C16H8N3O2- 2 274.0622 -0.3
286.0622 C17H8N3O2- 2 286.0622 0.03
288.0775 C17H10N3O2- 1 288.0779 -1.33
298.049 C17H6N4O2- 1 298.0496 -2.01
299.0573 C17H7N4O2- 2 299.0574 -0.62
299.0939 C18H11N4O- 2 299.0938 0.07
300.0652 C17H8N4O2- 2 300.0653 -0.25
301.0737 C17H9N4O2- 2 301.0731 1.84
315.0885 C18H11N4O2- 2 315.0887 -0.65
346.0981 C23H12N3O- 2 346.0986 -1.48
362.0932 C23H12N3O2- 1 362.0935 -0.93
364.1098 C23H14N3O2- 1 364.1092 1.69
373.1107 C24H13N4O- 1 373.1095 3.14
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
50.0036 4085.6 5
64.0067 41226.4 50
65.0145 709848.6 877
65.9985 170875.1 211
80.0016 4269.7 5
90.0098 38479.9 47
93.0346 130469.4 161
95.0139 8951.6 11
102.0349 13078.6 16
108.0217 9471.9 11
115.0301 8217 10
117.0457 21760.3 26
118.0299 133028.1 164
126.0352 4429.8 5
127.0305 6500.5 8
128.0381 4968 6
128.0507 24474.8 30
130.0299 15559.3 19
131.0377 15376.3 19
139.03 3458.8 4
140.0255 12662.2 15
141.0333 4881.3 6
141.0458 70246 86
142.0411 170289.3 210
152.0254 3931.7 4
153.0332 2808.7 3
153.0456 4855.2 6
155.0252 11685.6 14
155.0488 6807.2 8
156.033 455345.4 562
159.0325 21846.2 27
160.028 11617.4 14
166.0411 298766.9 369
168.0567 193550.7 239
169.0406 6159.1 7
170.0362 8393.8 10
171.0567 9041.8 11
180.0442 754898.8 933
181.0284 3434.7 4
181.0521 50178.8 62
182.036 176342.2 218
183.0202 14321.1 17
183.0438 3661.9 4
184.0275 5177.8 6
193.0522 7104 8
194.0361 14362.8 17
194.0597 4263.8 5
195.0676 29212.6 36
201.0182 8072.3 9
204.0691 24859.5 30
207.0312 808099.8 999
208.0388 17848.9 22
209.0468 173442.6 214
217.0773 12976 16
218.0612 6194.5 7
218.0723 8059.1 9
219.0565 8073.8 9
222.0565 4024 4
228.0695 12617 15
229.0645 117741.3 145
230.0725 5655.9 6
231.057 17197.5 21
231.0799 31622.9 39
232.0641 56473.5 69
232.0881 8580.6 10
233.0485 6045.3 7
233.0725 10118.8 12
234.0436 3765.8 4
234.0562 5055.6 6
235.0513 28010.6 34
244.088 99258.7 122
245.0594 26503.2 32
245.0711 4864.2 6
245.0833 11179.9 13
246.0678 18088.4 22
247.0521 6712.7 8
255.0802 96772.3 119
257.0595 378988.3 468
258.0673 11428.4 14
259.051 25640.7 31
259.0755 4463.4 5
260.0592 23869.8 29
260.0829 7636.4 9
261.0671 32977.8 40
271.0628 14329.6 17
271.099 134979 166
272.0704 186997 231
273.0547 76111.7 94
273.0784 54166.7 66
274.0621 16152.6 19
286.0622 95524.7 118
288.0775 33827.9 41
298.049 4785.8 5
299.0573 66285.7 81
299.0939 3576.7 4
300.0652 119981.9 148
301.0737 7949.6 9
315.0885 18333.9 22
346.0981 3805.7 4
362.0932 15759.6 19
364.1098 3843.5 4
373.1107 4824.5 5
//
