ACCESSION: MSBNK-LCSB-LU014303
RECORD_TITLE: SB413217A; 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 143
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7965
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7963
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SB413217A
CH$NAME: (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C30H35FN4O2
CH$EXACT_MASS: 502.2744
CH$SMILES: Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1
CH$IUPAC: InChI=1S/C30H35FN4O2/c1-21-32-30(34-37-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36)/b13-6+
CH$LINK: PUBCHEM
CID:18173272
CH$LINK: INCHIKEY
IRGFNBRYIWLUOO-AWNIVKPZSA-N
CH$LINK: CHEMSPIDER
13227332
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 15.241 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 503.2817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8365699.75
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: splash10-0002-0920000000-3c2362d94124c3144157
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.45
65.0385 C5H5+ 2 65.0386 -1.47
67.0542 C5H7+ 2 67.0542 -0.85
75.023 C6H3+ 3 75.0229 0.8
79.0542 C6H7+ 3 79.0542 -0.45
81.0698 C6H9+ 3 81.0699 -0.37
91.0542 C7H7+ 3 91.0542 0.09
101.0386 C8H5+ 3 101.0386 0.21
107.0855 C8H11+ 3 107.0855 -0.2
109.1012 C8H13+ 3 109.1012 0.02
121.0448 C8H6F+ 1 121.0448 -0.29
123.0603 C8H8F+ 1 123.0605 -1.15
124.0555 C7H7FN+ 1 124.0557 -1.27
124.1121 C8H14N+ 3 124.1121 -0.09
126.1277 C8H16N+ 3 126.1277 -0.39
129.0446 C8H5N2+ 2 129.0447 -1.12
138.1278 C9H16N+ 3 138.1277 0.36
148.0557 C9H7FN+ 1 148.0557 0.05
149.0397 C9H6FO+ 3 149.0397 -0.3
156.0682 C10H8N2+ 2 156.0682 -0.31
159.0916 C10H11N2+ 2 159.0917 -0.24
160.0756 C10H10NO+ 4 160.0757 -0.56
166.0662 C9H9FNO+ 3 166.0663 -0.19
171.0915 C11H11N2+ 2 171.0917 -0.8
172.0757 C11H10NO+ 4 172.0757 -0.21
173.1071 C11H13N2+ 2 173.1073 -1.28
185.1072 C12H13N2+ 2 185.1073 -0.42
186.1026 C11H12N3+ 4 186.1026 0.28
188.1182 C11H14N3+ 4 188.1182 -0.25
198.1024 C12H12N3+ 4 198.1026 -0.88
200.1182 C12H14N3+ 4 200.1182 -0.21
201.102 C12H13N2O+ 2 201.1022 -0.99
213.1017 C13H13N2O+ 2 213.1022 -2.41
214.1336 C13H16N3+ 4 214.1339 -1.48
218.1292 C12H16N3O+ 3 218.1288 1.7
228.1129 C13H14N3O+ 3 228.1131 -0.96
230.1287 C13H16N3O+ 3 230.1288 -0.17
240.1127 C14H14N3O+ 3 240.1131 -1.66
242.1287 C14H16N3O+ 3 242.1288 -0.47
256.1442 C15H18N3O+ 3 256.1444 -1.02
296.2121 C19H26N3+ 4 296.2121 -0.09
297.1956 C19H25N2O+ 2 297.1961 -1.65
313.2386 C19H29N4+ 4 313.2387 -0.37
314.2228 C19H28N3O+ 3 314.2227 0.49
338.2226 C21H28N3O+ 3 338.2227 -0.24
355.2495 C21H31N4O+ 4 355.2492 0.72
461.2709 C28H34FN4O+ 2 461.2711 -0.43
503.2807 C30H36FN4O2+ 1 503.2817 -1.94
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
58.0651 8819.2 1
65.0385 9161.5 1
67.0542 591277.1 76
75.023 9153.6 1
79.0542 21049.2 2
81.0698 129522.6 16
91.0542 12209.3 1
101.0386 13433.1 1
107.0855 14588.2 1
109.1012 285455.8 36
121.0448 823170.3 106
123.0603 49335.3 6
124.0555 11251.3 1
124.1121 59363.6 7
126.1277 21367.8 2
129.0446 35071.4 4
138.1278 10499.1 1
148.0557 9995.4 1
149.0397 7724086 999
156.0682 9460.6 1
159.0916 159578.1 20
160.0756 16413.9 2
166.0662 452249.5 58
171.0915 122714.3 15
172.0757 7983.5 1
173.1071 9766.9 1
185.1072 13478.4 1
186.1026 13199 1
188.1182 140426.6 18
198.1024 12690.7 1
200.1182 303085.8 39
201.102 98361 12
213.1017 16437.7 2
214.1336 18869.3 2
218.1292 16994.7 2
228.1129 11287.5 1
230.1287 377245.3 48
240.1127 8959.5 1
242.1287 1386292.6 179
256.1442 31127.8 4
296.2121 204562.5 26
297.1956 11081.6 1
313.2386 28097.9 3
314.2228 17854.8 2
338.2226 692633.8 89
355.2495 53508.8 6
461.2709 23862.4 3
503.2807 23149.7 2
//
