ACCESSION: MSBNK-LCSB-LU022556
RECORD_TITLE: PharmaGSID_48507; 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 225
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 4372
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4370
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: PharmaGSID_48507
CH$NAME: 5-(2,4-Difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₈F₂N₄O₃
CH$EXACT_MASS: 376.1347
CH$SMILES: CN1C(=O)C=C(OC2=C(F)C=C(F)C=C2)C2=C1N=C(NCC(C)(C)O)N=C2
CH$IUPAC: InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
CH$LINK: PUBCHEM CID:60196437
CH$LINK: INCHIKEY KOKXXPKAPFSRCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34246695

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 16.608 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 206.007
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1274
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5668940.082031
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$SPLASH: splash10-002b-1900000000-b3a14bf5b61cf1b9d3df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0192 C4H2N- 1 64.0193 -0.53
  74.0036 C5N- 1 74.0036 -0.01
  76.0192 C5H2N- 2 76.0193 -0.71
  83.0302 C5H4F- 3 83.0303 -0.28
  89.0033 C6HO- 3 89.0033 0.38
  91.0303 C5H3N2- 2 91.0302 1.45
  93.0146 C6H2F- 3 93.0146 0.23
  95.0304 C6H4F- 3 95.0303 1.21
  103.0303 C6H3N2- 2 103.0302 1.15
  105.0333 C5H3N3- 3 105.0332 0.29
  105.0459 C6H5N2- 2 105.0458 0.48
  106.0173 C5H2N2O- 2 106.0173 0.35
  109.0095 C6H2FO- 5 109.0095 -0.07
  111.0252 C6H4FO- 5 111.0252 -0.14
  113.0209 C6H3F2- 1 113.0208 0.39
  117.0094 C6HN2O- 2 117.0094 -0.07
  118.0411 C6H4N3- 3 118.0411 0.43
  119.0252 C6H3N2O- 2 119.0251 1.15
  121.0407 C6H5N2O- 2 121.0407 -0.06
  127.02 C6H4FO2- 5 127.0201 -0.48
  129.0158 C6H3F2O- 3 129.0157 0.33
  130.041 C7H4N3- 3 130.0411 -0.58
  132.0204 C6H2N3O- 3 132.0203 0.36
  133.0282 C6H3N3O- 3 133.0282 0.27
  146.0359 C7H4N3O- 3 146.036 -0.34
  147.0314 C6H3N4O- 4 147.0312 0.84
  148.0517 C7H6N3O- 3 148.0516 0.42
  158.0352 C8H4N3O- 3 158.036 -4.66
  160.039 C7H4N4O- 4 160.0391 -0.55
  162.0548 C7H6N4O- 5 162.0547 0.62
  173.0468 C8H5N4O- 4 173.0469 -0.74
  175.0261 C7H3N4O2- 4 175.0261 -0.48
  175.0625 C8H7N4O- 5 175.0625 0
  176.0466 C8H6N3O2- 4 176.0466 0.05
  177.0544 C8H7N3O2- 4 177.0544 0.24
  190.0496 C8H6N4O2- 4 190.0496 -0.04
  198.0234 C11H3FN2O- 3 198.0235 -0.28
  203.0576 C9H7N4O2- 4 203.0574 0.59
  206.0356 C12H4N3O- 5 206.036 -2.11
  227.0265 C12H4FN2O2- 3 227.0262 1.1
  254.0372 C13H5FN3O2- 6 254.0371 0.11
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  64.0192 7992.5 9
  74.0036 4355.1 5
  76.0192 6845.3 7
  83.0302 4151.5 4
  89.0033 203119.2 234
  91.0303 11065.6 12
  93.0146 66418.3 76
  95.0304 2276.2 2
  103.0303 10822.2 12
  105.0333 13200.3 15
  105.0459 13289.1 15
  106.0173 59612.1 68
  109.0095 121369.4 140
  111.0252 4941.4 5
  113.0209 8364.5 9
  117.0094 8213.5 9
  118.0411 68219.8 78
  119.0252 6097.4 7
  121.0407 5035 5
  127.02 7334.9 8
  129.0158 454165.5 525
  130.041 6882.7 7
  132.0204 8195.5 9
  133.0282 319496.8 369
  146.0359 9692.8 11
  147.0314 12762.3 14
  148.0517 863720.4 999
  158.0352 4932.6 5
  160.039 8433.1 9
  162.0548 11898.2 13
  173.0468 4686.9 5
  175.0261 5268.6 6
  175.0625 74989.4 86
  176.0466 251892.5 291
  177.0544 2546.1 2
  190.0496 27837.6 32
  198.0234 2868.5 3
  203.0576 33767.5 39
  206.0356 4054 4
  227.0265 3491.7 4
  254.0372 39712 45
//