ACCESSION: MSBNK-LCSB-LU031755
RECORD_TITLE: PharmaGSID_48511; LC-ESI-QFT; MS2; CE: 75; 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 3765
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3763
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 1744845.037109
MS$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$SPLASH: splash10-00di-1932000000-d2dfa32c211d0ee65d98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0037 C3N- 1 50.0036 1.56
65.0146 C3HN2- 1 65.0145 0.93
65.9986 C3NO- 1 65.9985 0.31
66.01 C2N3- 1 66.0098 2.92
79.0176 C3HN3- 2 79.0176 0.64
89.0147 C5HN2- 3 89.0145 1.63
90.01 C4N3- 3 90.0098 2.5
91.0302 C5H3N2- 3 91.0302 0.28
92.0255 C4H2N3- 3 92.0254 0.64
106.0285 C4H2N4- 3 106.0285 -0.04
107.0126 C4HN3O- 3 107.0125 0.96
107.0373 CH4FN4O- 4 107.0375 -1.36
109.0209 C5H2FN2- 3 109.0207 1.03
109.0771 C6H9N2- 3 109.0771 -0.22
116.0142 C7H2NO- 4 116.0142 -0.13
116.0255 C6H2N3- 4 116.0254 0.83
117.0208 C5HN4- 4 117.0207 0.82
117.0458 C7H5N2- 3 117.0458 -0.08
118.0299 C7H4NO- 5 118.0298 0.46
124.0078 C5HFN2O- 4 124.0078 -0.05
124.0404 C6H6NO2- 4 124.0404 0.2
129.0333 C7H3N3- 4 129.0332 0.46
132.0329 C7H4N2O- 4 132.0329 -0.13
133.0408 C7H5N2O- 4 133.0407 0.13
135.0203 C6H3N2O2- 4 135.02 2.39
139.0314 C6H4FN2O- 5 139.0313 0.85
147.0312 C6H3N4O- 5 147.0312 -0.2
148.0274 C2H3FN5O2- 4 148.0276 -1.7
148.0392 C6H4N4O- 6 148.0391 1.16
158.0357 C3H3FN6O- 6 158.0358 -0.6
162.0223 C11H2N2- 5 162.0223 -0.14
166.0419 C2H4F2N6O- 7 166.042 -0.59
172.0392 C8H4N4O- 8 172.0391 0.83
176.0468 C8H6N3O2- 7 176.0466 1.52
191.0373 C3H3F2N7O- 8 191.0373 0.13
193.0525 C3H5F2N7O- 7 193.0529 -2.21
201.0419 C9H5N4O2- 7 201.0418 0.64
213.058 C6H5F2N7- 9 213.058 0.13
223.05 C11H5N5O- 5 223.05 0.31
238.0735 C12H8N5O- 5 238.0734 0.15
240.0444 C15H4N4- 10 240.0441 1.19
258.1249 C14H16N3O2- 9 258.1248 0.25
272.1281 C14H16N4O2- 9 272.1279 0.93
273.1359 C14H17N4O2- 9 273.1357 0.88
320.1392 C17H16N6O- 7 320.1391 0.26
322.1317 C14H17FN5O3- 9 322.1321 -1.26
365.1527 C19H18FN6O- 9 365.1532 -1.38
378.1687 C19H20N7O2- 11 378.1684 0.77
381.1487 C24H19N3O2- 11 381.1483 1.11
394.1636 C19H20N7O3- 9 394.1633 0.72
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0037 2043.1 50
65.0146 4304.8 106
65.9986 5473.1 135
66.01 2051.6 50
79.0176 7927.2 196
89.0147 2053.5 50
90.01 4907.3 121
91.0302 7351.6 182
92.0255 6744.8 167
106.0285 35298.7 876
107.0126 3792.3 94
107.0373 2685 66
109.0209 5206.1 129
109.0771 5213.1 129
116.0142 2660.9 66
116.0255 5820.2 144
117.0208 2627.4 65
117.0458 3995.9 99
118.0299 21445.4 532
124.0078 20983.8 520
124.0404 9617.5 238
129.0333 3094.9 76
132.0329 12806.1 317
133.0408 23951.7 594
135.0203 2315 57
139.0314 29339.6 728
147.0312 4184.2 103
148.0274 4046.5 100
148.0392 4217.6 104
158.0357 3246.4 80
162.0223 2993.9 74
166.0419 2017 50
172.0392 2441.4 60
176.0468 11626.9 288
191.0373 3861.7 95
193.0525 2236.5 55
201.0419 2543.9 63
213.058 3883.9 96
223.05 2117.4 52
238.0735 4929.8 122
240.0444 3086.6 76
258.1249 9145.7 227
272.1281 21657.2 537
273.1359 40241.8 999
320.1392 8386.8 208
322.1317 3345.1 83
365.1527 6131.5 152
378.1687 16746.9 415
381.1487 10471.8 259
394.1636 6553.7 162
//
