ACCESSION: MSBNK-LCSB-LU123053
RECORD_TITLE: UK-343664; 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 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 3449
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3445
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.172 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 413401.3828125
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$SPLASH: splash10-004j-0029100000-d54e65b4f33fd660c341
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0093 C6H2NO2- 3 120.0091 2.01
  253.0731 C13H9N4O2- 6 253.0731 -0.17
  257.068 C12H9N4O3- 6 257.068 0.08
  269.0681 C13H9N4O3- 8 269.068 0.15
  270.0759 C13H10N4O3- 8 270.0758 0.1
  285.0632 C13H9N4O4- 8 285.0629 0.95
  307.1086 C18H15N2O3- 7 307.1088 -0.57
  348.1104 C18H14N5O3- 8 348.1102 0.62
  349.1177 C18H15N5O3- 8 349.118 -1.07
  377.113 C19H15N5O4- 9 377.113 0.25
  419.1601 C22H21N5O4- 8 419.1599 0.56
  430.143 C19H22N6O4S- 8 430.1429 0.21
  522.1916 C25H28N7O4S- 2 522.1929 -2.42
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  120.0093 2655.2 29
  253.0731 5385 59
  257.068 17488.4 194
  269.0681 5342.7 59
  270.0759 3970.3 44
  285.0632 15281.8 169
  307.1086 10665 118
  348.1104 50896.3 565
  349.1177 7319.6 81
  377.113 89841 999
  419.1601 5253.6 58
  430.143 16120.9 179
  522.1916 15116.4 168
//