ACCESSION: MSBNK-LCSB-LU123055
RECORD_TITLE: UK-343664; LC-ESI-QFT; MS2; CE: 75; 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 1230
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3458
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3454
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: UK-343664
CH$NAME: 3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-4H-pyrazolo[4,3-d]pyrimidin-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₃₅N₇O₄S
CH$EXACT_MASS: 565.2471
CH$SMILES: CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CC)CC1)C1=NC2=C(CC)N(CC3=CC=CC=N3)N=C2C(=O)N1
CH$IUPAC: InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)
CH$LINK: CAS 215297-27-1
CH$LINK: CHEMSPIDER 8135228
CH$LINK: INCHIKEY NIBCDDKWFDEBEP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135430996

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 14.172 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 564.2398
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 402028.140625
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$SPLASH: splash10-0fvi-1590000000-4180234363bccfb89ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.13
  65.9986 C3NO- 1 65.9985 0.24
  118.0299 C7H4NO- 3 118.0298 0.49
  120.0091 C6H2NO2- 2 120.0091 0.36
  120.0567 C6H6N3- 3 120.0567 -0.25
  143.0251 C8H3N2O- 5 143.0251 0.04
  197.0719 C12H9N2O- 7 197.072 -0.57
  210.0668 C4H12N5O3S- 7 210.0666 0.79
  225.0784 C12H9N4O- 8 225.0782 0.87
  226.0621 C12H8N3O2- 5 226.0622 -0.66
  251.0571 C13H7N4O2- 8 251.0574 -1.21
  253.0728 C13H9N4O2- 8 253.0731 -1.07
  257.068 C12H9N4O3- 7 257.068 -0.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9624 2569.2 196
  65.9986 4474.5 341
  118.0299 8578.8 655
  120.0091 3099.4 236
  120.0567 6269 478
  143.0251 4015.2 306
  197.0719 5604.2 428
  210.0668 5140.7 392
  225.0784 11251.4 859
  226.0621 4130.4 315
  251.0571 3200 244
  253.0728 13075.7 999
  257.068 4586.3 350
//