ACCESSION: MSBNK-LCSB-LU123003
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 7414
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7412
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.203 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5121003.9375
MS$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$SPLASH: splash10-022a-9203000000-b0717698f0fd75be8fab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.76
57.0573 C3H7N+ 1 57.0573 -0.76
58.0651 C3H8N+ 1 58.0651 -0.57
65.0385 C5H5+ 1 65.0386 -0.68
70.0651 C4H8N+ 1 70.0651 -0.85
71.0729 C4H9N+ 1 71.073 -1.04
72.0807 C4H10N+ 1 72.0808 -1.24
80.0494 C5H6N+ 1 80.0495 -1.5
82.0651 C5H8N+ 1 82.0651 -0.62
83.0603 C4H7N2+ 1 83.0604 -0.92
84.0681 C4H8N2+ 1 84.0682 -0.71
84.0807 C5H10N+ 1 84.0808 -0.56
85.0761 C4H9N2+ 1 85.076 0.42
92.0493 C6H6N+ 2 92.0495 -1.44
93.0573 C6H7N+ 2 93.0573 -0.41
94.0651 C6H8N+ 2 94.0651 -0.63
96.0682 C5H8N2+ 1 96.0682 -0.37
96.0805 C6H10N+ 2 96.0808 -2.78
97.0761 C5H9N2+ 1 97.076 0.38
98.0802 H10N4O2+ 2 98.0798 4.01
98.0838 C5H10N2+ 1 98.0838 -0.21
99.0916 C5H11N2+ 1 99.0917 -0.72
106.065 C7H8N+ 2 106.0651 -1.25
110.06 C6H8NO+ 3 110.06 -0.48
111.0916 C6H11N2+ 2 111.0917 -0.49
112.0994 C6H12N2+ 2 112.0995 -0.78
113.1072 C6H13N2+ 2 113.1073 -0.8
114.1151 C6H14N2+ 2 114.1151 -0.42
115.1229 C6H15N2+ 2 115.123 -0.65
117.057 C8H7N+ 3 117.0573 -2.31
124.0756 C7H10NO+ 3 124.0757 -1.03
134.0602 C8H8NO+ 5 134.06 1.08
145.0648 C10H9O+ 5 145.0648 0.03
161.0595 C10H9O2+ 6 161.0597 -1.43
177.0692 C6H13N2O2S+ 3 177.0692 -0.25
182.0601 C12H8NO+ 6 182.06 0.35
184.0757 C12H10NO+ 7 184.0757 -0.2
209.0707 C13H9N2O+ 7 209.0709 -1.02
212.0818 C12H10N3O+ 7 212.0818 -0.26
213.1135 C12H13N4+ 7 213.1135 0.32
225.077 C12H9N4O+ 7 225.0771 -0.23
226.0852 C12H10N4O+ 8 226.0849 1.28
227.093 C12H11N4O+ 8 227.0927 1.24
239.0925 C13H11N4O+ 7 239.0927 -0.96
247.1191 C12H15N4O2+ 6 247.119 0.47
253.0718 C13H9N4O2+ 7 253.072 -0.81
254.0796 C13H10N4O2+ 8 254.0798 -0.84
255.0875 C13H11N4O2+ 7 255.0877 -0.76
263.0925 C15H11N4O+ 10 263.0927 -1.08
267.0875 C14H11N4O2+ 8 267.0877 -0.5
269.0671 C13H9N4O3+ 7 269.0669 0.82
269.1035 C14H13N4O2+ 8 269.1033 0.56
271.083 C13H11N4O3+ 7 271.0826 1.53
283.0823 C14H11N4O3+ 7 283.0826 -1.05
286.0697 C13H10N4O4+ 8 286.0697 0.16
295.1191 C16H15N4O2+ 9 295.119 0.46
296.1265 C16H16N4O2+ 9 296.1268 -0.81
318.1351 C18H16N5O+ 9 318.1349 0.52
319.1184 C10H19N6O4S+ 10 319.1183 0.44
328.117 C16H16N4O4+ 9 328.1166 1.06
330.0986 C18H12N5O2+ 8 330.0986 0.29
346.1297 C19H16N5O2+ 9 346.1299 -0.53
348.1448 C11H22N7O4S+ 8 348.1448 -0.22
362.1245 C19H16N5O3+ 8 362.1248 -0.76
379.1268 C25H19N2S+ 8 379.1263 1.07
389.1857 C24H25N2O3+ 8 389.186 -0.74
390.1926 C22H24N5O2+ 9 390.1925 0.4
404.1721 C22H22N5O3+ 9 404.1717 0.94
421.1742 C22H23N5O4+ 8 421.1745 -0.71
538.2231 C26H32N7O4S+ 1 538.2231 0.03
566.2539 C28H36N7O4S+ 1 566.2544 -0.88
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
56.0494 163945.8 82
57.0573 135712.9 68
58.0651 843853 424
65.0385 36142.5 18
70.0651 181570.9 91
71.0729 126286.3 63
72.0807 1984288.8 999
80.0494 22733.2 11
82.0651 10532.9 5
83.0603 18374.2 9
84.0681 61341.1 30
84.0807 241738.9 121
85.0761 23771.1 11
92.0493 34060.3 17
93.0573 244965.6 123
94.0651 93167.7 46
96.0682 5600 2
96.0805 7092.2 3
97.0761 13305.1 6
98.0802 5759.5 2
98.0838 100130.6 50
99.0916 518668.6 261
106.065 3177.8 1
110.06 403088.5 202
111.0916 97698.4 49
112.0994 28432.6 14
113.1072 823687.8 414
114.1151 80739.8 40
115.1229 69455.8 34
117.057 5272.4 2
124.0756 4679.9 2
134.0602 2414.1 1
145.0648 8299.9 4
161.0595 3457 1
177.0692 9321.3 4
182.0601 6781.3 3
184.0757 2867.2 1
209.0707 22358.5 11
212.0818 3758 1
213.1135 3341.2 1
225.077 8479.2 4
226.0852 19326.8 9
227.093 3246.1 1
239.0925 15694.1 7
247.1191 5824 2
253.0718 67974.5 34
254.0796 121844.6 61
255.0875 38756.9 19
263.0925 4310.7 2
267.0875 38841.2 19
269.0671 6611.9 3
269.1035 12583.9 6
271.083 4001.1 2
283.0823 26756.8 13
286.0697 19530.4 9
295.1191 23964.5 12
296.1265 36743.2 18
318.1351 120064.7 60
319.1184 20095.4 10
328.117 96723.4 48
330.0986 4244.6 2
346.1297 824359.6 415
348.1448 32793.7 16
362.1245 543125.2 273
379.1268 19895.8 10
389.1857 26542.2 13
390.1926 22307.6 11
404.1721 7639 3
421.1742 62071.7 31
538.2231 11916.4 5
566.2539 23356.9 11
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