ACCESSION: MSBNK-LCSB-LU014302
RECORD_TITLE: SB413217A; LC-ESI-QFT; MS2; CE: 30; 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 7977
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7974
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8811163.5
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: splash10-0f6t-0914170000-beae342c41b21fc40cdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 2 67.0542 -0.62
101.0386 C8H5+ 3 101.0386 -0.24
109.1012 C8H13+ 3 109.1012 0.02
121.0448 C8H6F+ 1 121.0448 -0.23
124.112 C8H14N+ 3 124.1121 -0.34
126.1277 C8H16N+ 3 126.1277 -0.45
149.0397 C9H6FO+ 3 149.0397 0.11
166.0663 C9H9FNO+ 3 166.0663 0.27
188.1182 C11H14N3+ 4 188.1182 -0.01
200.1184 C12H14N3+ 4 200.1182 1.01
201.1018 C12H13N2O+ 2 201.1022 -1.97
218.1289 C12H16N3O+ 3 218.1288 0.51
230.1288 C13H16N3O+ 3 230.1288 -0.1
242.1288 C14H16N3O+ 3 242.1288 -0.16
256.144 C15H18N3O+ 3 256.1444 -1.85
296.2122 C19H26N3+ 4 296.2121 0.32
297.1962 C19H25N2O+ 2 297.1961 0.2
313.2386 C19H29N4+ 4 313.2387 -0.27
314.2226 C19H28N3O+ 3 314.2227 -0.19
336.2074 C21H26N3O+ 4 336.207 1.01
338.2226 C21H28N3O+ 3 338.2227 -0.15
355.2492 C21H31N4O+ 4 355.2492 -0.14
461.2715 C28H34FN4O+ 2 461.2711 0.76
503.2822 C30H36FN4O2+ 1 503.2817 0.97
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
67.0542 27153 6
101.0386 6452.7 1
109.1012 39241 9
121.0448 46654.6 11
124.112 35645.3 8
126.1277 4850.7 1
149.0397 4045136 999
166.0663 169342 41
188.1182 8699.4 2
200.1184 28562.6 7
201.1018 6304.4 1
218.1289 27416.6 6
230.1288 93989.6 23
242.1288 445113.1 109
256.144 6756.3 1
296.2122 107300 26
297.1962 8475.6 2
313.2386 61953.6 15
314.2226 164242.6 40
336.2074 6825.6 1
338.2226 1411387.4 348
355.2492 706354 174
461.2715 504240.9 124
503.2822 3434499 848
//
