ACCESSION: MSBNK-LCSB-LU031754
RECORD_TITLE: PharmaGSID_48511; 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 317
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3773
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3772
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48511
CH$NAME: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H35F2N7O3
CH$EXACT_MASS: 543.2769
CH$SMILES: COC1=C(NC2=NC3=C(C=N2)N(C)C(=O)C(F)(F)CN3C2CCCC2)C=CC(=C1)C(=O)NC1CCN(C)CC1
CH$IUPAC: InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
CH$LINK: CAS
1062243-51-9
CH$LINK: PUBCHEM
CID:25015677
CH$LINK: INCHIKEY
DJNZZLZKAXGMMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21437060
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.779 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 542.2697
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1856354.025391
MS$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$SPLASH: splash10-00di-0695000000-23509fa36d871a0fba4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.01
65.9986 C3NO- 1 65.9985 0.66
66.0099 C2N3- 1 66.0098 1.54
79.0177 C3HN3- 2 79.0176 1.89
91.0304 C5H3N2- 3 91.0302 2.79
92.0254 C4H2N3- 2 92.0254 -0.69
106.0284 C4H2N4- 3 106.0285 -0.54
107.0374 CH4FN4O- 4 107.0375 -0.86
109.0772 C6H9N2- 3 109.0771 0.34
116.0255 C6H2N3- 4 116.0254 0.7
118.0301 C7H4NO- 4 118.0298 2.46
124.0404 C6H6NO2- 4 124.0404 -0.3
130.0285 C6H2N4- 4 130.0285 0.27
132.033 C7H4N2O- 4 132.0329 0.8
133.0407 C7H5N2O- 4 133.0407 -0.21
139.0314 C6H4FN2O- 5 139.0313 0.42
147.0315 C6H3N4O- 6 147.0312 1.77
148.0273 C2H3FN5O2- 4 148.0276 -2.31
176.0469 C8H6N3O2- 7 176.0466 1.78
191.0373 C3H3F2N7O- 8 191.0373 0.13
213.0577 C6H5F2N7- 9 213.058 -1.37
217.0971 C10H11N5O- 5 217.0969 0.89
240.0444 C15H4N4- 10 240.0441 1.12
241.0531 C12H6FN4O- 8 241.0531 0.12
247.1329 C13H17N3O2- 9 247.1326 1.15
258.1247 C14H16N3O2- 8 258.1248 -0.35
272.128 C14H16N4O2- 9 272.1279 0.37
273.1358 C14H17N4O2- 9 273.1357 0.32
280.1141 C13H14F2N4O- 10 280.1141 0.11
298.1311 C15H16N5O2- 6 298.1309 0.54
320.1396 C17H16N6O- 9 320.1391 1.6
322.1318 C14H17FN5O3- 9 322.1321 -0.79
324.146 C17H18N5O2- 7 324.1466 -1.85
365.1532 C19H18FN6O- 11 365.1532 0.21
378.1683 C19H20N7O2- 11 378.1684 -0.2
381.1482 C24H19N3O2- 11 381.1483 -0.17
394.1638 C19H20N7O3- 10 394.1633 1.19
395.1713 C19H21N7O3- 9 395.1711 0.38
429.205 C24H25N6O2- 9 429.2044 1.19
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0145 4578.1 48
65.9986 3211.3 33
66.0099 3694.1 38
79.0177 4762.6 50
91.0304 4258.8 44
92.0254 2548.2 26
106.0284 36722.4 387
107.0374 2612.9 27
109.0772 7981.9 84
116.0255 3179.4 33
118.0301 12043.9 127
124.0404 4975.8 52
130.0285 3606.1 38
132.033 6877.3 72
133.0407 9878.3 104
139.0314 42072.8 443
147.0315 3271.5 34
148.0273 4135.7 43
176.0469 3754.5 39
191.0373 7876.1 83
213.0577 2299.4 24
217.0971 4986 52
240.0444 2035.2 21
241.0531 4586.2 48
247.1329 13591.1 143
258.1247 14649.3 154
272.128 60130.4 634
273.1358 94668.8 999
280.1141 5585.7 58
298.1311 6511.9 68
320.1396 2868.7 30
322.1318 3332.6 35
324.146 3505.4 36
365.1532 17391.9 183
378.1683 50970.3 537
381.1482 21600.5 227
394.1638 22780.3 240
395.1713 10463.1 110
429.205 5547.1 58
//
