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MassBank Record: MSBNK-LCSB-LU022553

PharmaGSID_48507; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU022553
RECORD_TITLE: PharmaGSID_48507; 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 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 4384
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4383
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 5809035.259766
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$SPLASH: splash10-004i-0920000000-8c6b6224b64148973e39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0193 C5H2N- 2 76.0193 0
  89.0032 C6HO- 3 89.0033 -0.82
  93.0147 C6H2F- 3 93.0146 0.64
  103.0302 C6H3N2- 2 103.0302 0.41
  108.0568 C5H6N3- 3 108.0567 0.55
  109.0096 C6H2FO- 5 109.0095 0.49
  111.025 CH3F2N3O- 5 111.025 0.56
  113.0208 C6H3F2- 1 113.0208 0.12
  118.0411 C6H4N3- 3 118.0411 0.04
  119.0248 C6H3N2O- 2 119.0251 -2.69
  127.0201 C6H4FO2- 5 127.0201 0.3
  129.0157 C6H3F2O- 3 129.0157 -0.14
  130.0409 C7H4N3- 3 130.0411 -1.16
  131.0493 C7H5N3- 4 131.0489 3.06
  132.0568 C7H6N3- 3 132.0567 0.52
  135.0676 C6H7N4- 3 135.0676 0.04
  136.0206 C7H3FNO- 5 136.0204 1.01
  138.036 C7H5FNO- 5 138.0361 -0.18
  142.0473 C7H6F2N- 1 142.0474 -0.64
  146.0361 C7H4N3O- 4 146.036 0.81
  148.0516 C7H6N3O- 3 148.0516 0.01
  158.0359 C8H4N3O- 4 158.036 -0.32
  159.0677 C8H7N4- 5 159.0676 0.72
  160.0395 C7H4N4O- 5 160.0391 2.6
  173.0469 C8H5N4O- 5 173.0469 -0.04
  175.0624 C8H7N4O- 5 175.0625 -0.61
  176.0465 C8H6N3O2- 4 176.0466 -0.47
  177.0543 C8H7N3O2- 4 177.0544 -0.54
  185.0524 C11H6FN2- 2 185.052 1.77
  186.0366 C11H5FNO- 5 186.0361 2.62
  187.0621 C9H7N4O- 4 187.0625 -2.58
  188.0704 C9H8N4O- 5 188.0704 0.37
  190.0496 C8H6N4O2- 4 190.0496 -0.12
  191.0339 C8H5N3O3- 3 191.0336 1.52
  203.0574 C9H7N4O2- 4 203.0574 -0.16
  204.0653 C9H8N4O2- 4 204.0653 0
  213.0464 C12H6FN2O- 3 213.047 -2.66
  216.0466 C12H7FNO2- 6 216.0466 -0.23
  228.0577 C12H7FN3O- 6 228.0579 -0.86
  232.0688 C12H8F2N3- 5 232.0692 -1.74
  236.0544 C12H8F2NO2- 3 236.0529 6.32
  241.0419 C13H6FN2O2- 3 241.0419 0
  242.0735 C13H9FN3O- 6 242.0735 -0.08
  243.0574 C13H8FN2O2- 3 243.0575 -0.48
  254.0372 C13H5FN3O2- 6 254.0371 0.23
  255.0449 C13H6FN3O2- 5 255.045 -0.12
  261.048 C13H7F2N2O2- 2 261.0481 -0.45
  268.0535 C11H8F2N3O3- 5 268.0539 -1.64
  270.0686 C14H9FN3O2- 5 270.0684 0.48
  281.0475 C14H6FN4O2- 4 281.048 -1.89
  282.0556 C14H7FN4O2- 4 282.0559 -1.06
  283.0638 C14H8FN4O2- 4 283.0637 0.3
  288.0587 C14H8F2N3O2- 3 288.059 -0.98
  290.0745 C14H10F2N3O2- 3 290.0747 -0.43
  297.0792 C15H10FN4O2- 4 297.0793 -0.43
  303.07 C14H9F2N4O2- 3 303.0699 0.15
  317.0853 C15H11F2N4O2- 4 317.0856 -0.81
  359.0964 C17H13F2N4O3- 1 359.0961 0.73
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  76.0193 7339 4
  89.0032 6634.3 4
  93.0147 3711.7 2
  103.0302 55398.1 34
  108.0568 3499 2
  109.0096 6578.2 4
  111.025 4738.1 2
  113.0208 28591.2 17
  118.0411 17255 10
  119.0248 2199.4 1
  127.0201 16613.9 10
  129.0157 1596044.2 999
  130.0409 15809.6 9
  131.0493 2356.7 1
  132.0568 11225.9 7
  135.0676 14033.9 8
  136.0206 3719.4 2
  138.036 7554.9 4
  142.0473 4442.5 2
  146.0361 3105.1 1
  148.0516 33138.5 20
  158.0359 13206.5 8
  159.0677 4329.3 2
  160.0395 2092.1 1
  173.0469 6398.3 4
  175.0624 21567.1 13
  176.0465 902508.4 564
  177.0543 35921.4 22
  185.0524 10281.8 6
  186.0366 4273.9 2
  187.0621 14365.8 8
  188.0704 22959.3 14
  190.0496 89805.2 56
  191.0339 2831.2 1
  203.0574 158220.5 99
  204.0653 18284.4 11
  213.0464 13262.1 8
  216.0466 22583.7 14
  228.0577 14886.5 9
  232.0688 4218.2 2
  236.0544 12093.2 7
  241.0419 20260 12
  242.0735 20720.1 12
  243.0574 8923.7 5
  254.0372 158670.2 99
  255.0449 45269.9 28
  261.048 25935.5 16
  268.0535 16904.2 10
  270.0686 96671.4 60
  281.0475 4958.9 3
  282.0556 3495.4 2
  283.0638 20838.1 13
  288.0587 6248.7 3
  290.0745 43777 27
  297.0792 28969.3 18
  303.07 81517.2 51
  317.0853 144619.7 90
  359.0964 5783.9 3
//

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