ACCESSION: MSBNK-LCSB-LU063154
RECORD_TITLE: SSR161421; LC-ESI-QFT; MS2; CE: 60; 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 4486
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4482
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17866446.7334
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: splash10-0aor-2492000000-4439e3785c27d786dd8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0066 C3N2- 1 64.0067 -0.74
65.0145 C3HN2- 1 65.0145 -0.26
65.9985 C3NO- 1 65.9985 -0.29
90.0096 C4N3- 1 90.0098 -1.34
93.0346 C6H5O- 2 93.0346 -0.29
95.0138 C5H3O2- 2 95.0139 -0.49
102.0349 C7H4N- 1 102.0349 0.01
108.0216 C6H4O2- 2 108.0217 -0.47
117.0459 C7H5N2- 1 117.0458 0.95
118.0298 C7H4NO- 2 118.0298 -0.14
128.0505 C9H6N- 1 128.0506 -0.74
130.0297 C8H4NO- 2 130.0298 -1.2
131.0375 C8H5NO- 2 131.0377 -0.93
131.0614 C8H7N2- 1 131.0615 -0.62
141.0458 C9H5N2- 1 141.0458 0.18
142.0409 C8H4N3- 2 142.0411 -0.97
143.0613 C9H7N2- 1 143.0615 -1.39
153.0458 C10H5N2- 1 153.0458 -0.23
155.049 C9H5N3- 2 155.0489 0.91
156.0329 C9H4N2O- 1 156.0329 0.08
159.0325 C9H5NO2- 2 159.0326 -0.79
160.0279 C8H4N2O2- 1 160.0278 0.59
166.041 C10H4N3- 2 166.0411 -0.34
167.0489 C10H5N3- 2 167.0489 -0.14
168.0567 C10H6N3- 2 168.0567 -0.21
169.0406 C10H5N2O- 1 169.0407 -0.7
170.0358 C9H4N3O- 2 170.036 -1.38
171.0563 C10H7N2O- 1 171.0564 -0.39
174.056 C10H8NO2- 2 174.0561 -0.29
175.0509 C9H7N2O2- 1 175.0513 -2.09
179.0489 C11H5N3- 2 179.0489 0.24
180.0441 C10H4N4- 2 180.0441 0.02
180.0566 C11H6N3- 2 180.0567 -0.67
181.052 C10H5N4- 2 181.052 0.13
182.036 C10H4N3O- 2 182.036 0.01
183.0437 C10H5N3O- 2 183.0438 -0.73
184.0278 C10H4N2O2- 1 184.0278 -0.01
193.0515 C11H5N4- 2 193.052 -2.62
194.0359 C11H4N3O- 2 194.036 -0.44
194.0592 C11H6N4- 2 194.0598 -3.14
195.0675 C11H7N4- 2 195.0676 -0.37
199.0516 C11H7N2O2- 1 199.0513 1.44
201.0178 C12HN4- 1 201.0207 -14.25
204.0691 C14H8N2- 1 204.0693 -0.79
207.0311 C11H3N4O- 2 207.0312 -0.44
208.0389 C11H4N4O- 2 208.0391 -0.57
209.0468 C11H5N4O- 2 209.0469 -0.49
217.0768 C15H9N2- 1 217.0771 -1.5
218.0729 C14H8N3- 2 218.0724 2.24
219.0564 C14H7N2O- 1 219.0564 -0.1
228.0702 C16H8N2- 1 228.0693 3.89
229.065 C15H7N3- 2 229.0645 1.9
229.0763 C16H9N2- 2 229.0771 -3.58
230.0723 C15H8N3- 2 230.0724 -0.22
230.085 C16H10N2- 1 230.0849 0.03
231.0563 C15H7N2O- 1 231.0564 -0.19
231.0803 C15H9N3- 2 231.0802 0.38
232.0642 C15H8N2O- 1 232.0642 -0.11
232.0871 C15H10N3- 2 232.088 -4.15
233.0479 C15H7NO2- 2 233.0482 -1.39
233.0717 C15H9N2O- 1 233.072 -1.48
234.043 C14H6N2O2- 1 234.0435 -2.14
235.0512 C14H7N2O2- 1 235.0513 -0.24
235.0634 C15H9NO2- 2 235.0639 -2.07
236.0589 C14H8N2O2- 1 236.0591 -1.07
242.0723 C16H8N3- 2 242.0724 -0.31
244.0879 C16H10N3- 2 244.088 -0.6
245.0595 C15H7N3O- 2 245.0595 0.07
245.0715 C16H9N2O- 1 245.072 -2
245.0833 C15H9N4- 2 245.0833 0.17
245.0955 C16H11N3- 2 245.0958 -1.4
246.0671 C15H8N3O- 2 246.0673 -0.6
247.0507 C15H7N2O2- 1 247.0513 -2.55
249.0674 C15H9N2O2- 2 249.067 1.66
251.0828 C15H11N2O2- 1 251.0826 0.75
255.0802 C17H9N3- 2 255.0802 -0.13
256.0883 C17H10N3- 2 256.088 1.01
257.0594 C16H7N3O- 2 257.0595 -0.08
258.067 C16H8N3O- 2 258.0673 -0.95
259.051 C16H7N2O2- 1 259.0513 -1.1
259.0745 C16H9N3O- 2 259.0751 -2.3
260.0589 C16H8N2O2- 1 260.0591 -0.79
260.0833 C16H10N3O- 2 260.0829 1.3
261.0669 C16H9N2O2- 1 261.067 -0.14
271.0989 C17H11N4- 2 271.0989 -0.1
272.07 C16H8N4O- 2 272.0704 -1.46
272.0832 C17H10N3O- 2 272.0829 0.89
272.1067 C17H12N4- 2 272.1067 -0.03
273.0544 C16H7N3O2- 2 273.0544 0.09
273.0781 C16H9N4O- 2 273.0782 -0.16
274.0622 C16H8N3O2- 2 274.0622 0.04
275.0826 C17H11N2O2- 2 275.0826 -0.13
286.0621 C17H8N3O2- 2 286.0622 -0.29
287.0701 C17H9N3O2- 2 287.07 0.2
287.0939 C17H11N4O- 2 287.0938 0.18
288.0779 C17H10N3O2- 2 288.0779 0.05
298.0853 C18H10N4O- 2 298.086 -2.25
299.0576 C17H7N4O2- 2 299.0574 0.4
299.0937 C18H11N4O- 2 299.0938 -0.44
300.0651 C17H8N4O2- 2 300.0653 -0.56
301.0729 C17H9N4O2- 2 301.0731 -0.5
304.0964 C17H12N4O2- 2 304.0966 -0.51
315.0888 C18H11N4O2- 2 315.0887 0.03
346.0983 C23H12N3O- 2 346.0986 -0.69
347.1056 C23H13N3O- 2 347.1064 -2.48
348.1137 C23H14N3O- 2 348.1142 -1.54
362.0932 C23H12N3O2- 1 362.0935 -0.84
364.1092 C23H14N3O2- 1 364.1092 0.27
373.1092 C24H13N4O- 1 373.1095 -0.71
374.1168 C24H14N4O- 1 374.1173 -1.47
391.1216 C24H15N4O2- 1 391.12 4.01
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
64.0066 30990.5 41
65.0145 737191.1 999
65.9985 64566.2 87
90.0096 19913.8 26
93.0346 140206.6 190
95.0138 7468.5 10
102.0349 9212.7 12
108.0216 14086.6 19
117.0459 8946.2 12
118.0298 76806.2 104
128.0505 28312.4 38
130.0297 12858.9 17
131.0375 9107.7 12
131.0614 4062.9 5
141.0458 40539.3 54
142.0409 106104 143
143.0613 3904.7 5
153.0458 7691.9 10
155.049 7552.5 10
156.0329 302927.2 410
159.0325 30353.9 41
160.0279 13164.4 17
166.041 198313.9 268
167.0489 4050 5
168.0567 325778.5 441
169.0406 12091.1 16
170.0358 10701.8 14
171.0563 66839.1 90
174.056 9400.5 12
175.0509 5472.8 7
179.0489 5173 7
180.0441 329246.4 446
180.0566 31047.2 42
181.052 85881.6 116
182.036 157212.9 213
183.0437 31699.1 42
184.0278 3714.4 5
193.0515 6547.8 8
194.0359 37694.8 51
194.0592 3671.8 4
195.0675 41287.8 55
199.0516 4611.4 6
201.0178 6257.8 8
204.0691 7584.3 10
207.0311 686486.5 930
208.0389 81134.4 109
209.0468 451986.1 612
217.0768 6361.8 8
218.0729 3680.8 4
219.0564 3952.7 5
228.0702 2603.9 3
229.065 13590.6 18
229.0763 4369.9 5
230.0723 2732.5 3
230.085 6208.4 8
231.0563 7881.7 10
231.0803 17214.8 23
232.0642 83108.7 112
232.0871 24402.1 33
233.0479 10474.6 14
233.0717 9620.9 13
234.043 3690.5 5
235.0512 31550.1 42
235.0634 4679.3 6
236.0589 8365 11
242.0723 3499.7 4
244.0879 81432.5 110
245.0595 3283.3 4
245.0715 4448.7 6
245.0833 7013 9
245.0955 4286 5
246.0671 20029.7 27
247.0507 7052.6 9
249.0674 3360 4
251.0828 8104.5 10
255.0802 93758.7 127
256.0883 11184.1 15
257.0594 518811.4 703
258.067 18068.1 24
259.051 25048.7 33
259.0745 14194.4 19
260.0589 143453.3 194
260.0833 8567.2 11
261.0669 53442.2 72
271.0989 343194.4 465
272.07 93949 127
272.0832 104504 141
272.1067 37028.8 50
273.0544 55237.5 74
273.0781 174043.8 235
274.0622 50032.8 67
275.0826 41696.4 56
286.0621 132241.8 179
287.0701 8664 11
287.0939 15641.9 21
288.0779 106834.3 144
298.0853 4841.2 6
299.0576 29076.4 39
299.0937 72265.6 97
300.0651 369144.3 500
301.0729 100330.9 135
304.0964 7949.9 10
315.0888 272920.3 369
346.0983 7789.9 10
347.1056 4988.5 6
348.1137 4751.8 6
362.0932 22191.1 30
364.1092 60262.5 81
373.1092 29637 40
374.1168 6128.3 8
391.1216 3376 4
//
