ACCESSION: MSBNK-LCSB-LU060502
RECORD_TITLE: PharmaGSID_48519; LC-ESI-QFT; MS2; CE: 30; 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 605
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8573
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8570
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: PharmaGSID_48519
CH$NAME: 3-(2-bromophenyl)-7-[[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₀BrN₅O₄
CH$EXACT_MASS: 497.0699
CH$SMILES: CN1C(=O)N(CC2=CN=C(NC3=CC4=C(OC(CO)CO4)C=C3)N=C12)C1=CC=CC=C1Br
CH$IUPAC: InChI=1S/C22H20BrN5O4/c1-27-20-13(10-28(22(27)30)17-5-3-2-4-16(17)23)9-24-21(26-20)25-14-6-7-18-19(8-14)31-12-15(11-29)32-18/h2-9,15,29H,10-12H2,1H3,(H,24,25,26)
CH$LINK: PUBCHEM CID:10345790
CH$LINK: INCHIKEY KCIDXSZMKJKCSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8521248

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.353 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 498.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4426737.1875
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$SPLASH: splash10-0f6t-0004900000-a35f8b25871fe8979b20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0603 C5H7N2+ 1 95.0604 -0.49
  215.0926 C11H11N4O+ 3 215.0927 -0.64
  243.0875 C12H11N4O2+ 2 243.0877 -0.69
  301.1295 C15H17N4O3+ 4 301.1295 0.02
  412.0395 C18H15BrN5O2+ 2 412.0404 -2
  498.0774 C22H21BrN5O4+ 1 498.0771 0.49
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  95.0603 76350.8 23
  215.0926 8114.1 2
  243.0875 9897.5 3
  301.1295 1675648.9 522
  412.0395 6545.9 2
  498.0774 3202640.2 999
//