ACCESSION: MSBNK-LCSB-LU123054
RECORD_TITLE: UK-343664; LC-ESI-QFT; MS2; CE: 60; 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 3454
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3453
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 410484.7890625
MS$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$SPLASH: splash10-0fb9-0194000000-44b53b61e5367030597f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -1.08
118.0297 C7H4NO- 3 118.0298 -0.93
120.0092 C6H2NO2- 2 120.0091 0.93
133.017 C7H3NO2- 4 133.0169 0.9
197.0721 C12H9N2O- 7 197.072 0.36
225.0783 C12H9N4O- 8 225.0782 0.66
226.0622 C12H8N3O2- 6 226.0622 0.02
251.0573 C13H7N4O2- 7 251.0574 -0.67
253.0732 C13H9N4O2- 6 253.0731 0.5
257.0684 C12H9N4O3- 7 257.068 1.62
269.0685 C13H9N4O3- 7 269.068 1.74
270.0757 C13H10N4O3- 7 270.0758 -0.69
285.0633 C13H9N4O4- 8 285.0629 1.27
307.1083 C18H15N2O3- 7 307.1088 -1.76
348.1107 C18H14N5O3- 8 348.1102 1.32
349.1184 C18H15N5O3- 8 349.118 1.11
377.1137 C19H15N5O4- 9 377.113 2.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
63.9624 2702.5 86
118.0297 3376.3 108
120.0092 4815.1 154
133.017 2656.7 85
197.0721 4492.4 143
225.0783 10743 344
226.0622 5700.7 182
251.0573 2296.2 73
253.0732 31195.1 999
257.0684 17686.2 566
269.0685 4831.4 154
270.0757 4622.9 148
285.0633 4940.2 158
307.1083 2660.1 85
348.1107 11917.4 381
349.1184 3186.5 102
377.1137 24459.9 783
//
