ACCESSION: MSBNK-LCSB-LU031753
RECORD_TITLE: PharmaGSID_48511; 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 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 3763
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3760
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 1805315.485352
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$SPLASH: splash10-00dj-0196220000-e0c4acc5f70268a18ab4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0143 C3HN2- 1 65.0145 -2.94
  106.0284 C4H2N4- 3 106.0285 -0.54
  109.0771 C6H9N2- 3 109.0771 -0.01
  124.0077 C5HFN2O- 4 124.0078 -0.79
  139.0313 C6H4FN2O- 5 139.0313 0.09
  217.0968 C10H11N5O- 5 217.0969 -0.37
  238.0733 C12H8N5O- 5 238.0734 -0.56
  247.1326 C13H17N3O2- 8 247.1326 0.04
  258.1246 C9H15FN6O2- 8 258.1246 -0.16
  272.1279 C14H16N4O2- 9 272.1279 0.03
  273.1357 C14H17N4O2- 9 273.1357 0.09
  280.1138 C13H14F2N4O- 10 280.1141 -1.09
  298.1301 C15H16N5O2- 5 298.1309 -2.73
  324.1459 C17H18N5O2- 7 324.1466 -2.23
  365.2089 C25H27F2- 9 365.2086 0.66
  378.1685 C19H20N7O2- 11 378.1684 0.36
  380.1843 C19H22N7O2- 11 380.184 0.7
  381.1486 C24H19N3O2- 11 381.1483 0.79
  393.1479 C20H18FN6O2- 10 393.1481 -0.42
  394.1629 C19H20N7O3- 12 394.1633 -0.98
  395.1709 C19H21N7O3- 11 395.1711 -0.62
  410.1957 C20H24N7O3- 10 410.1946 2.74
  419.1713 C21H21N7O3- 9 419.1711 0.38
  425.175 C26H23N3O3- 9 425.1745 1.1
  429.2041 C24H25N6O2- 10 429.2044 -0.87
  470.2301 C26H28N7O2- 5 470.231 -1.86
  487.2345 C26H29N7O3- 4 487.2337 1.61
  506.2319 C26H29FN7O3- 2 506.2321 -0.46
  507.2399 C26H30FN7O3- 2 507.24 -0.06
  522.2655 C27H33FN7O3- 1 522.2634 3.91
  526.2379 C26H30F2N7O3- 1 526.2384 -0.9
  527.2462 C26H31F2N7O3- 1 527.2462 0.01
  542.2702 C27H34F2N7O3- 1 542.2697 0.96
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0143 2148.6 16
  106.0284 18921.2 142
  109.0771 12420.6 93
  124.0077 4548.2 34
  139.0313 34168.4 257
  217.0968 7878.1 59
  238.0733 4543.9 34
  247.1326 37538.8 283
  258.1246 12185.9 91
  272.1279 83127.6 627
  273.1357 132353.4 999
  280.1138 39050.2 294
  298.1301 5933.9 44
  324.1459 9107.5 68
  365.2089 4132.3 31
  378.1685 49461.4 373
  380.1843 25713.7 194
  381.1486 19551.3 147
  393.1479 5768.2 43
  394.1629 21688.3 163
  395.1709 98056.7 740
  410.1957 40247.3 303
  419.1713 3497.3 26
  425.175 13799.4 104
  429.2041 19042.8 143
  470.2301 6418.3 48
  487.2345 4000.4 30
  506.2319 21924 165
  507.2399 16967 128
  522.2655 11236.7 84
  526.2379 4298.9 32
  527.2462 31413.4 237
  542.2702 11604.4 87
//