ACCESSION: MSBNK-LCSB-LU063156
RECORD_TITLE: SSR161421; LC-ESI-QFT; MS2; CE: 90; 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 4517
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4515
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 19069366.8291
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: splash10-067i-4950000000-bf0b7feddef3e6cd4acb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.03
64.0067 C3N2- 1 64.0067 -0.39
65.0145 C3HN2- 1 65.0145 -0.15
65.9985 C3NO- 1 65.9985 -0.06
80.0016 C3N2O- 1 80.0016 0.24
90.0098 C4N3- 2 90.0098 -0.07
93.0346 C6H5O- 2 93.0346 -0.13
95.0139 C5H3O2- 2 95.0139 0.31
102.035 C7H4N- 1 102.0349 0.53
108.0216 C6H4O2- 2 108.0217 -1.11
115.0303 C7H3N2- 1 115.0302 0.82
117.0458 C7H5N2- 1 117.0458 -0.49
118.0298 C7H4NO- 2 118.0298 -0.14
126.035 C9H4N- 1 126.0349 0.82
127.0302 C8H3N2- 1 127.0302 0.03
128.038 C8H4N2- 1 128.038 -0.13
128.0504 C9H6N- 1 128.0506 -0.98
130.0298 C8H4NO- 2 130.0298 -0.5
131.0376 C8H5NO- 2 131.0377 -0.81
139.0299 C9H3N2- 1 139.0302 -2.06
140.0254 C8H2N3- 2 140.0254 -0.15
141.0333 C8H3N3- 2 141.0332 0.09
141.0458 C9H5N2- 1 141.0458 0.07
142.041 C8H4N3- 2 142.0411 -0.54
145.0408 C8H5N2O- 1 145.0407 0.1
152.0254 C9H2N3- 2 152.0254 0.07
153.0335 C9H3N3- 2 153.0332 1.49
155.0251 C9H3N2O- 1 155.0251 0.36
155.0488 C9H5N3- 2 155.0489 -0.56
156.0329 C9H4N2O- 1 156.0329 0.08
159.0326 C9H5NO2- 2 159.0326 0.27
160.0275 C8H4N2O2- 1 160.0278 -1.89
166.041 C10H4N3- 2 166.0411 -0.25
168.0567 C10H6N3- 2 168.0567 -0.3
169.0409 C10H5N2O- 1 169.0407 1.2
170.0361 C9H4N3O- 2 170.036 0.69
180.0441 C10H4N4- 2 180.0441 0.02
181.0283 C10H3N3O- 2 181.0282 0.58
181.0515 C10H5N4- 2 181.052 -2.4
182.036 C10H4N3O- 2 182.036 0.17
183.0201 C10H3N2O2- 1 183.02 0.64
193.0517 C11H5N4- 2 193.052 -1.59
194.0362 C11H4N3O- 2 194.036 1.06
195.0678 C11H7N4- 2 195.0676 1.04
204.069 C14H8N2- 1 204.0693 -1.38
207.0312 C11H3N4O- 2 207.0312 -0.37
209.0469 C11H5N4O- 2 209.0469 0.17
217.0767 C15H9N2- 1 217.0771 -1.92
218.0613 C15H8NO- 2 218.0611 0.85
218.0724 C14H8N3- 2 218.0724 0.35
219.0567 C14H7N2O- 1 219.0564 1.64
222.0583 C14H8NO2- 1 222.0561 10.2
228.0695 C16H8N2- 1 228.0693 0.75
229.0644 C15H7N3- 2 229.0645 -0.43
230.0727 C15H8N3- 2 230.0724 1.57
231.0575 C15H7N2O- 1 231.0564 4.9
231.08 C15H9N3- 2 231.0802 -0.81
232.0643 C15H8N2O- 1 232.0642 0.28
233.0485 C15H7NO2- 2 233.0482 1.1
233.0719 C15H9N2O- 1 233.072 -0.63
234.044 C14H6N2O2- 1 234.0435 2.16
234.0561 C15H8NO2- 2 234.0561 0.32
235.0511 C14H7N2O2- 1 235.0513 -1.02
242.0727 C16H8N3- 2 242.0724 1.46
244.0878 C16H10N3- 2 244.088 -0.72
245.0592 C15H7N3O- 2 245.0595 -1.18
245.0827 C15H9N4- 2 245.0833 -2.44
246.0676 C15H8N3O- 2 246.0673 1.32
255.0802 C17H9N3- 2 255.0802 -0.13
257.0595 C16H7N3O- 2 257.0595 0.28
258.0669 C16H8N3O- 2 258.0673 -1.55
259.0509 C16H7N2O2- 1 259.0513 -1.69
260.0816 C16H10N3O- 2 260.0829 -5.27
261.0669 C16H9N2O2- 1 261.067 -0.14
271.0627 C16H7N4O- 2 271.0625 0.72
271.099 C17H11N4- 2 271.0989 0.24
272.0703 C16H8N4O- 2 272.0704 -0.22
273.0542 C16H7N3O2- 1 273.0544 -0.7
286.0623 C17H8N3O2- 2 286.0622 0.46
288.0782 C17H10N3O2- 2 288.0779 1.21
298.0483 C17H6N4O2- 1 298.0496 -4.37
299.0574 C17H7N4O2- 2 299.0574 -0.31
300.066 C17H8N4O2- 2 300.0653 2.39
362.0948 C23H12N3O2- 1 362.0935 3.46
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0036 2964.4 3
64.0067 56758.5 69
65.0145 710163 869
65.9985 207691.9 254
80.0016 2850.6 3
90.0098 44089.3 53
93.0346 128845.8 157
95.0139 8771.9 10
102.035 11944.8 14
108.0216 5508.4 6
115.0303 20390.4 24
117.0458 34971.6 42
118.0298 146645.7 179
126.035 2519.1 3
127.0302 14402.5 17
128.038 24609.8 30
128.0504 15143.6 18
130.0298 6499 7
131.0376 13744.8 16
139.0299 14359.6 17
140.0254 33673.9 41
141.0333 8216.6 10
141.0458 79831.7 97
142.041 192838.6 236
145.0408 3317.5 4
152.0254 16268 19
153.0335 11411.9 13
155.0251 33258.2 40
155.0488 8485.8 10
156.0329 416533 509
159.0326 7141.1 8
160.0275 5409.3 6
166.041 273865.4 335
168.0567 59375.2 72
169.0409 3338.7 4
170.0361 11440.2 14
180.0441 815979.4 999
181.0283 3986.6 4
181.0515 13346.1 16
182.036 132820.3 162
183.0201 18141.2 22
193.0517 9243.9 11
194.0362 2463.5 3
195.0678 9020.9 11
204.069 26504.6 32
207.0312 530656.1 649
209.0469 41250.4 50
217.0767 17186.3 21
218.0613 4788.6 5
218.0724 8258.3 10
219.0567 7712.4 9
222.0583 2710 3
228.0695 14216.3 17
229.0644 230776.4 282
230.0727 2728.8 3
231.0575 13701 16
231.08 28633.1 35
232.0643 22809.3 27
233.0485 3275.3 4
233.0719 9637.8 11
234.044 3603.4 4
234.0561 5605.5 6
235.0511 17032.3 20
242.0727 4023.9 4
244.0878 69396.4 84
245.0592 48329.8 59
245.0827 3799.5 4
246.0676 3870 4
255.0802 27111.9 33
257.0595 104829 128
258.0669 12995.2 15
259.0509 14318.2 17
260.0816 3329.6 4
261.0669 12424.2 15
271.0627 21521.8 26
271.099 18234.9 22
272.0703 108200.3 132
273.0542 28170.8 34
286.0623 55860 68
288.0782 3722.1 4
298.0483 5735.2 7
299.0574 44738.4 54
300.066 9857.7 12
362.0948 5118.5 6
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