ACCESSION: MSBNK-LCSB-LU063153
RECORD_TITLE: SSR161421; LC-ESI-QFT; MS2; CE: 45; 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 4512
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4511
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16800979.52783
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: splash10-01b9-1295000000-be8403f7e3dbaf327a31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 -0.51
65.0145 C3HN2- 1 65.0145 -0.03
65.9985 C3NO- 1 65.9985 0.05
90.0097 C4N3- 1 90.0098 -0.66
93.0346 C6H5O- 2 93.0346 -0.05
95.0139 C5H3O2- 2 95.0139 0.07
102.035 C7H4N- 1 102.0349 1.2
108.0217 C6H4O2- 2 108.0217 -0.26
116.0383 C7H4N2- 1 116.038 2.63
117.0458 C7H5N2- 1 117.0458 -0.1
118.0298 C7H4NO- 2 118.0298 -0.08
128.0506 C9H6N- 1 128.0506 0.33
130.0298 C8H4NO- 2 130.0298 -0.03
131.0378 C8H5NO- 2 131.0377 0.7
131.0614 C8H7N2- 1 131.0615 -0.39
141.0458 C9H5N2- 1 141.0458 0.18
142.0411 C8H4N3- 2 142.0411 -0.11
143.0616 C9H7N2- 1 143.0615 0.96
145.0406 C8H5N2O- 1 145.0407 -1.16
150.056 C8H8NO2- 2 150.0561 -0.28
156.0329 C9H4N2O- 1 156.0329 -0.21
159.0329 C9H5NO2- 2 159.0326 2.09
160.0278 C8H4N2O2- 1 160.0278 -0.27
166.0411 C10H4N3- 2 166.0411 -0.07
167.0488 C10H5N3- 2 167.0489 -0.69
168.0567 C10H6N3- 2 168.0567 -0.3
169.0407 C10H5N2O- 1 169.0407 0.02
170.0359 C9H4N3O- 2 170.036 -0.21
171.0564 C10H7N2O- 1 171.0564 -0.03
174.056 C10H8NO2- 2 174.0561 -0.47
175.051 C9H7N2O2- 1 175.0513 -1.65
179.0487 C11H5N3- 2 179.0489 -1.12
180.0439 C10H4N4- 2 180.0441 -1.16
180.0567 C11H6N3- 2 180.0567 0.01
181.052 C10H5N4- 2 181.052 0.29
182.036 C10H4N3O- 2 182.036 0.17
182.0599 C10H6N4- 2 182.0598 0.48
183.0438 C10H5N3O- 2 183.0438 -0.23
194.0361 C11H4N3O- 2 194.036 0.35
195.0679 C11H7N4- 2 195.0676 1.19
199.0511 C11H7N2O2- 1 199.0513 -1.24
207.0312 C11H3N4O- 2 207.0312 -0.3
208.039 C11H4N4O- 2 208.0391 -0.13
209.0468 C11H5N4O- 2 209.0469 -0.27
229.0776 C16H9N2- 1 229.0771 2.15
230.0856 C16H10N2- 1 230.0849 2.95
231.0804 C15H9N3- 2 231.0802 1.04
232.0645 C15H8N2O- 1 232.0642 1.27
232.088 C15H10N3- 2 232.088 -0.01
233.0724 C15H9N2O- 1 233.072 1.4
235.0513 C14H7N2O2- 1 235.0513 -0.05
235.0636 C15H9NO2- 2 235.0639 -1.23
236.0591 C14H8N2O2- 1 236.0591 0.09
244.0882 C16H10N3- 2 244.088 0.59
245.0583 C15H7N3O- 2 245.0595 -4.6
245.0719 C16H9N2O- 1 245.072 -0.5
245.0953 C16H11N3- 2 245.0958 -2.39
246.0668 C15H8N3O- 2 246.0673 -2.03
247.0881 C16H11N2O- 1 247.0877 1.5
249.0671 C15H9N2O2- 1 249.067 0.68
251.0826 C15H11N2O2- 1 251.0826 0.14
255.0807 C17H9N3- 2 255.0802 2.03
256.0881 C17H10N3- 2 256.088 0.18
257.0595 C16H7N3O- 2 257.0595 0.28
258.067 C16H8N3O- 2 258.0673 -1.07
259.0507 C16H7N2O2- 1 259.0513 -2.16
259.0747 C16H9N3O- 2 259.0751 -1.47
259.0881 C17H11N2O- 1 259.0877 1.7
260.0591 C16H8N2O2- 1 260.0591 -0.2
260.0835 C16H10N3O- 2 260.0829 2.24
261.0669 C16H9N2O2- 1 261.067 -0.37
262.0746 C16H10N2O2- 1 262.0748 -0.65
271.099 C17H11N4- 2 271.0989 0.35
272.0831 C17H10N3O- 2 272.0829 0.66
272.1067 C17H12N4- 2 272.1067 -0.26
273.0544 C16H7N3O2- 2 273.0544 -0.03
273.0781 C16H9N4O- 2 273.0782 -0.38
274.0622 C16H8N3O2- 2 274.0622 -0.07
274.0986 C17H12N3O- 2 274.0986 -0.1
275.0827 C17H11N2O2- 2 275.0826 0.2
277.0986 C17H13N2O2- 2 277.0983 1.32
286.0622 C17H8N3O2- 2 286.0622 0.03
287.0701 C17H9N3O2- 2 287.07 0.3
287.0939 C17H11N4O- 2 287.0938 0.28
288.0778 C17H10N3O2- 2 288.0779 -0.06
289.0857 C17H11N3O2- 2 289.0857 0.21
298.0856 C18H10N4O- 2 298.086 -1.43
299.0937 C18H11N4O- 2 299.0938 -0.34
300.0652 C17H8N4O2- 2 300.0653 -0.35
301.073 C17H9N4O2- 2 301.0731 -0.19
302.0935 C18H12N3O2- 2 302.0935 -0.14
303.1011 C18H13N3O2- 2 303.1013 -0.89
304.0966 C17H12N4O2- 2 304.0966 -0.01
315.0888 C18H11N4O2- 2 315.0887 0.22
316.0957 C18H12N4O2- 1 316.0966 -2.62
320.1048 C21H12N4- 2 320.1067 -6.04
347.1066 C23H13N3O- 2 347.1064 0.6
348.1137 C23H14N3O- 2 348.1142 -1.63
353.1303 C23H17N2O2- 1 353.1296 2.12
362.0943 C23H12N3O2- 1 362.0935 2.28
364.1095 C23H14N3O2- 1 364.1092 1.02
364.1333 C23H16N4O- 2 364.133 0.84
365.1157 C23H15N3O2- 1 365.117 -3.61
366.1247 C23H16N3O2- 1 366.1248 -0.22
373.1096 C24H13N4O- 1 373.1095 0.36
374.1175 C24H14N4O- 1 374.1173 0.57
375.1253 C24H15N4O- 1 375.1251 0.37
380.1404 C24H18N3O2- 1 380.1405 -0.1
389.1408 C25H17N4O- 1 389.1408 -0.01
391.1198 C24H15N4O2- 1 391.12 -0.51
392.1279 C24H16N4O2- 1 392.1279 0.16
407.1514 C25H19N4O2- 1 407.1513 0.07
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
64.0067 15865.1 22
65.0145 573022.4 819
65.9985 7539.6 10
90.0097 10133.5 14
93.0346 88681.5 126
95.0139 4197.1 6
102.035 2904.5 4
108.0217 30259.2 43
116.0383 3608.1 5
117.0458 5918.2 8
118.0298 45274.2 64
128.0506 46480.9 66
130.0298 2787.9 3
131.0378 3263.1 4
131.0614 7254.1 10
141.0458 15109.9 21
142.0411 29994.2 42
143.0616 12147.9 17
145.0406 5936.3 8
150.056 13632.1 19
156.0329 53167.1 76
159.0329 12584.7 17
160.0278 5571.3 7
166.0411 53059.6 75
167.0488 5344.4 7
168.0567 158045.3 226
169.0407 16800.5 24
170.0359 12825.7 18
171.0564 87307.5 124
174.056 43784.1 62
175.051 12280.2 17
179.0487 3807.6 5
180.0439 20168.3 28
180.0567 70662.9 101
181.052 49282.4 70
182.036 50068.2 71
182.0599 6786.6 9
183.0438 86705.3 123
194.0361 29616.8 42
195.0679 13955.2 19
199.0511 3518.6 5
207.0312 114130.3 163
208.039 96834.8 138
209.0468 414098.7 592
229.0776 2420.5 3
230.0856 4438.9 6
231.0804 7394.2 10
232.0645 17839.8 25
232.088 17367.6 24
233.0724 3067 4
235.0513 11028.8 15
235.0636 5133.1 7
236.0591 8504.6 12
244.0882 36972.7 52
245.0583 2551.7 3
245.0719 5917.5 8
245.0953 6094.2 8
246.0668 11211.9 16
247.0881 13337 19
249.0671 9729.9 13
251.0826 38680.2 55
255.0807 7873.5 11
256.0881 9852.6 14
257.0595 162759 232
258.067 6543.1 9
259.0507 4062.8 5
259.0747 8793.1 12
259.0881 12681.4 18
260.0591 135883.5 194
260.0835 10890.6 15
261.0669 32480.2 46
262.0746 7585.1 10
271.099 281605.2 402
272.0831 555883 794
272.1067 260854.7 373
273.0544 10696.8 15
273.0781 65596.3 93
274.0622 39885.5 57
274.0986 7452.9 10
275.0827 171761 245
277.0986 31725.9 45
286.0622 44274.5 63
287.0701 76250.1 109
287.0939 31238.8 44
288.0778 199282.6 284
289.0857 30654.8 43
298.0856 22150.7 31
299.0937 439180.7 628
300.0652 121960.3 174
301.073 400635.4 572
302.0935 168613.8 241
303.1011 5393.4 7
304.0966 66844.4 95
315.0888 698600.1 999
316.0957 8315.1 11
320.1048 2727.9 3
347.1066 3288.6 4
348.1137 5294.8 7
353.1303 4583.1 6
362.0943 8086.7 11
364.1095 161540.4 231
364.1333 20262.2 28
365.1157 7282.3 10
366.1247 27881.7 39
373.1096 29015.3 41
374.1175 73015 104
375.1253 4085.1 5
380.1404 123369.5 176
389.1408 22140.6 31
391.1198 13229.8 18
392.1279 73882 105
407.1514 98001.2 140
//
