ACCESSION: MSBNK-LCSB-LU123002
RECORD_TITLE: UK-343664; 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 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 7424
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7423
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.203 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 566.2544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4932518.125
MS$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$SPLASH: splash10-014i-4302090000-c3a7331e9d35c75d52e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.21
57.0573 C3H7N+ 1 57.0573 0.1
58.0651 C3H8N+ 1 58.0651 -0.04
70.0651 C4H8N+ 1 70.0651 -0.3
71.0729 C4H9N+ 1 71.073 -0.08
72.0807 C4H10N+ 1 72.0808 -0.6
84.0683 C4H8N2+ 1 84.0682 1.02
84.0808 C5H10N+ 1 84.0808 0.08
85.076 C4H9N2+ 1 85.076 0.06
93.0573 C6H7N+ 2 93.0573 -0.08
94.0652 C6H8N+ 2 94.0651 0.5
98.0839 C5H10N2+ 1 98.0838 0.49
99.0917 C5H11N2+ 1 99.0917 0.05
110.0601 C6H8NO+ 3 110.06 0.14
111.0917 C6H11N2+ 2 111.0917 -0.15
112.0995 C6H12N2+ 2 112.0995 0.1
113.1073 C6H13N2+ 2 113.1073 -0.2
114.1152 C6H14N2+ 2 114.1151 0.04
115.123 C6H15N2+ 2 115.123 0.34
177.0693 C6H13N2O2S+ 3 177.0692 0.18
253.0726 C13H9N4O2+ 7 253.072 2.39
254.0797 C13H10N4O2+ 7 254.0798 -0.54
267.088 C14H11N4O2+ 7 267.0877 1.21
295.119 C16H15N4O2+ 9 295.119 0.15
296.127 C16H16N4O2+ 9 296.1268 0.83
328.1166 C16H16N4O4+ 9 328.1166 -0.05
346.1298 C19H16N5O2+ 9 346.1299 -0.01
347.1378 C19H17N5O2+ 9 347.1377 0.49
348.1446 C11H22N7O4S+ 8 348.1448 -0.83
360.1456 C20H18N5O2+ 10 360.1455 0.38
362.1247 C19H16N5O3+ 9 362.1248 -0.18
390.1924 C22H24N5O2+ 9 390.1925 -0.06
404.172 C22H22N5O3+ 9 404.1717 0.71
421.1744 C22H23N5O4+ 8 421.1745 -0.13
538.2233 C26H32N7O4S+ 1 538.2231 0.37
566.2545 C28H36N7O4S+ 1 566.2544 0.2
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0495 45282.1 13
57.0573 62165.7 18
58.0651 522101.2 154
70.0651 38110.7 11
71.0729 28413 8
72.0807 495312.2 146
84.0683 16092.1 4
84.0808 67165.8 19
85.076 4851.2 1
93.0573 21763.4 6
94.0652 35690.4 10
98.0839 27164.3 8
99.0917 244579.5 72
110.0601 36970.5 10
111.0917 74850.5 22
112.0995 46584.2 13
113.1073 1034879.9 305
114.1152 270071.1 79
115.123 53744.5 15
177.0693 51348 15
253.0726 4263.9 1
254.0797 9838.3 2
267.088 4494.5 1
295.119 14082.4 4
296.127 9097 2
328.1166 12424.7 3
346.1298 440596 130
347.1378 22139.5 6
348.1446 16900.9 4
360.1456 6889.5 2
362.1247 306563.1 90
390.1924 58864.4 17
404.172 9210.3 2
421.1744 26067.6 7
538.2233 160135.9 47
566.2545 3382043.5 999
//
