ACCESSION: MSBNK-LCSB-LU031756
RECORD_TITLE: PharmaGSID_48511; LC-ESI-QFT; MS2; CE: 90; 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 3768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3766
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 1807786.658691
MS$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$SPLASH: splash10-06e9-3910000000-8f0abdc64dbe6eb3d4a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.5
65.0146 C3HN2- 1 65.0145 1.52
65.9986 C3NO- 1 65.9985 1.7
66.0097 C2N3- 1 66.0098 -0.77
79.0177 C3HN3- 2 79.0176 1.22
89.0146 C5HN2- 3 89.0145 0.52
90.0097 C4N3- 2 90.0098 -0.97
91.0302 C5H3N2- 3 91.0302 0.78
92.0255 C4H2N3- 3 92.0254 0.47
106.0285 C4H2N4- 3 106.0285 0.03
107.0125 C4HN3O- 3 107.0125 0.04
109.0208 C5H2FN2- 3 109.0207 0.68
109.0772 C6H9N2- 3 109.0771 0.41
116.0141 C7H2NO- 4 116.0142 -0.53
116.0254 C6H2N3- 4 116.0254 -0.09
117.0208 C5HN4- 4 117.0207 1.08
117.0458 C7H5N2- 3 117.0458 -0.54
118.03 C7H4NO- 5 118.0298 1.43
124.0078 C5HFN2O- 4 124.0078 -0.23
124.0403 C6H6NO2- 4 124.0404 -0.66
129.0337 C7H3N3- 5 129.0332 3.42
130.0284 C6H2N4- 4 130.0285 -0.67
132.033 C7H4N2O- 4 132.0329 0.8
133.0408 C7H5N2O- 4 133.0407 0.7
135.0203 C6H3N2O2- 4 135.02 2.39
139.0315 C6H4FN2O- 5 139.0313 1.51
147.0315 C6H3N4O- 6 147.0312 1.57
148.0273 C2H3FN5O2- 4 148.0276 -1.9
148.0394 C6H4N4O- 7 148.0391 2.4
158.0358 C3H3FN6O- 6 158.0358 0.27
162.0226 C11H2N2- 5 162.0223 1.84
166.0417 C2H4F2N6O- 7 166.042 -1.69
172.0395 C8H4N4O- 8 172.0391 2.6
176.0465 C8H6N3O2- 7 176.0466 -0.39
193.0525 C3H5F2N7O- 7 193.0529 -2.37
201.0419 C9H5N4O2- 7 201.0418 0.27
223.0499 C11H5N5O- 5 223.05 -0.38
241.0531 C12H6FN4O- 8 241.0531 0.12
258.1241 C9H15FN6O2- 7 258.1246 -2.05
272.128 C14H16N4O2- 9 272.1279 0.48
273.1359 C14H17N4O2- 9 273.1357 0.65
298.1308 C15H16N5O2- 6 298.1309 -0.48
320.1396 C17H16N6O- 9 320.1391 1.69
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
50.0036 3667.6 123
65.0146 9141.4 308
65.9986 9847.1 332
66.0097 4166.5 140
79.0177 10787.2 364
89.0146 4187.9 141
90.0097 10092.6 340
91.0302 11049.1 373
92.0255 6908.1 233
106.0285 22220.5 750
107.0125 2261.2 76
109.0208 5223.6 176
109.0772 3416.6 115
116.0141 11531.5 389
116.0254 6492 219
117.0208 5342.6 180
117.0458 5487.4 185
118.03 21629.2 730
124.0078 29572.4 999
124.0403 6170.6 208
129.0337 3390.5 114
130.0284 3291.9 111
132.033 11832.6 399
133.0408 16333.5 551
135.0203 2793.3 94
139.0315 11139.2 376
147.0315 5397.4 182
148.0273 4025.6 135
148.0394 2870.9 96
158.0358 4693.8 158
162.0226 2615.8 88
166.0417 2279.3 76
172.0395 2144.7 72
176.0465 8287.6 279
193.0525 2551.9 86
201.0419 3751.1 126
223.0499 3581 120
241.0531 4438.2 149
258.1241 4089.6 138
272.128 6095.7 205
273.1359 9615.2 324
298.1308 11594.2 391
320.1396 5403.7 182
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