ACCESSION: MSBNK-LCSB-LU123004
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 7419
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7417
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.203 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5829732.25
MS$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$SPLASH: splash10-0229-9210000000-400e0a8459f9a097d7db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.71
56.0495 C3H6N+ 1 56.0495 -0.01
57.0573 C3H7N+ 1 57.0573 0.24
58.0651 C3H8N+ 1 58.0651 -0.04
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.36
67.0416 C4H5N+ 1 67.0417 -0.23
68.0494 C4H6N+ 1 68.0495 -1.36
70.0651 C4H8N+ 1 70.0651 -0.3
71.0729 C4H9N+ 1 71.073 -0.29
72.0807 C4H10N+ 1 72.0808 -0.6
80.0494 C5H6N+ 1 80.0495 -0.45
82.0526 C4H6N2+ 1 82.0525 0.34
82.0651 C5H8N+ 1 82.0651 -0.9
83.0604 C4H7N2+ 1 83.0604 -0.1
84.0682 C4H8N2+ 1 84.0682 0.38
84.0808 C5H10N+ 1 84.0808 0.26
85.0761 C4H9N2+ 1 85.076 0.78
92.0495 C6H6N+ 2 92.0495 -0.11
93.0573 C6H7N+ 2 93.0573 0.24
94.0651 C6H8N+ 2 94.0651 0.26
96.0444 C5H6NO+ 2 96.0444 0.17
96.0682 C5H8N2+ 1 96.0682 -0.13
96.0807 C6H10N+ 2 96.0808 -0.95
97.0761 C5H9N2+ 1 97.076 0.3
98.0839 C5H10N2+ 1 98.0838 0.25
99.0917 C5H11N2+ 1 99.0917 -0.1
106.0402 C5H4N3+ 2 106.04 1.68
106.0651 C7H8N+ 2 106.0651 -0.53
107.0478 C5H5N3+ 2 107.0478 -0.08
107.0603 C6H7N2+ 2 107.0604 -0.46
108.0447 C6H6NO+ 2 108.0444 2.81
110.06 C6H8NO+ 3 110.06 0
111.0917 C6H11N2+ 2 111.0917 -0.15
112.0993 C6H12N2+ 2 112.0995 -1.6
113.1073 C6H13N2+ 2 113.1073 -0.26
114.1151 C6H14N2+ 2 114.1151 -0.09
115.123 C6H15N2+ 2 115.123 0.48
117.0572 C8H7N+ 3 117.0573 -1.07
118.0651 C8H8N+ 3 118.0651 -0.32
119.0603 C7H7N2+ 2 119.0604 -0.26
120.0444 C7H6NO+ 3 120.0444 0.33
120.0808 C8H10N+ 3 120.0808 -0.12
124.0756 C7H10NO+ 3 124.0757 -0.54
130.0651 C9H8N+ 3 130.0651 -0.1
131.0602 C8H7N2+ 3 131.0604 -1.1
136.0507 C6H6N3O+ 5 136.0505 0.92
138.0661 C6H8N3O+ 4 138.0662 -0.37
145.0648 C10H9O+ 5 145.0648 -0.18
145.0759 C9H9N2+ 3 145.076 -0.94
147.0914 C9H11N2+ 3 147.0917 -1.82
154.06 C4H6N6O+ 2 154.0598 1.4
154.0659 C5H14O3S+ 3 154.0658 0.62
155.0604 C10H7N2+ 4 155.0604 -0.01
156.0684 C10H8N2+ 4 156.0682 1.19
161.0594 C10H9O2+ 7 161.0597 -1.81
169.0762 C11H9N2+ 4 169.076 0.96
170.0714 C10H8N3+ 4 170.0713 0.89
181.0758 C12H9N2+ 5 181.076 -1.39
182.06 C12H8NO+ 7 182.06 -0.32
184.0755 C12H10NO+ 7 184.0757 -0.87
184.0867 C11H10N3+ 5 184.0869 -1.13
185.0715 C5H15NO4S+ 6 185.0716 -0.85
186.1023 C11H12N3+ 5 186.1026 -1.57
196.087 C12H10N3+ 5 196.0869 0.19
197.0712 C12H9N2O+ 7 197.0709 1.09
198.0664 C11H8N3O+ 7 198.0662 0.97
201.0768 C10H9N4O+ 7 201.0771 -1.24
209.0706 C13H9N2O+ 7 209.0709 -1.45
210.0664 C12H8N3O+ 7 210.0662 0.99
211.0615 C11H7N4O+ 7 211.0614 0.38
211.0979 C12H11N4+ 7 211.0978 0.26
212.0819 C12H10N3O+ 7 212.0818 0.39
224.0814 C5H14N5O3S+ 7 224.0812 1.14
225.0769 C12H9N4O+ 7 225.0771 -0.77
226.085 C12H10N4O+ 8 226.0849 0.27
227.0927 C12H11N4O+ 7 227.0927 -0.18
236.0824 C8H16N2O4S+ 8 236.0825 -0.49
239.0562 C12H7N4O2+ 6 239.0564 -0.54
239.0927 C13H11N4O+ 8 239.0927 -0.32
240.1005 C13H12N4O+ 8 240.1006 -0.36
247.1195 C12H15N4O2+ 7 247.119 2.2
252.0642 C13H8N4O2+ 6 252.0642 0.01
253.0719 C13H9N4O2+ 7 253.072 -0.51
254.0797 C13H10N4O2+ 7 254.0798 -0.36
255.0875 C13H11N4O2+ 7 255.0877 -0.58
256.0714 C13H10N3O3+ 6 256.0717 -0.89
263.0929 C15H11N4O+ 8 263.0927 0.77
267.0876 C14H11N4O2+ 7 267.0877 -0.04
269.0672 C13H9N4O3+ 7 269.0669 1.05
269.1034 C14H13N4O2+ 8 269.1033 0.33
283.0825 C14H11N4O3+ 8 283.0826 -0.4
286.0696 C13H10N4O4+ 8 286.0697 -0.16
296.1267 C16H16N4O2+ 9 296.1268 -0.09
318.1348 C18H16N5O+ 8 318.1349 -0.44
319.1185 C10H19N6O4S+ 10 319.1183 0.73
328.1174 C16H16N4O4+ 8 328.1166 2.55
330.0986 C18H12N5O2+ 8 330.0986 0.2
346.1299 C19H16N5O2+ 8 346.1299 0.26
347.1378 C19H17N5O2+ 8 347.1377 0.22
348.1445 C11H22N7O4S+ 8 348.1448 -0.92
360.1456 C20H18N5O2+ 10 360.1455 0.38
362.1246 C19H16N5O3+ 8 362.1248 -0.34
421.1741 C22H23N5O4+ 8 421.1745 -0.85
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
53.0023 2983.4 1
56.0495 226688 105
57.0573 99800.4 46
58.0651 564546.1 261
65.0386 195194.9 90
66.0464 7335.6 3
67.0416 4073.3 1
68.0494 12669.8 5
70.0651 272272.2 126
71.0729 121775.8 56
72.0807 2152932 999
80.0494 59393.2 27
82.0526 3065.7 1
82.0651 12178.9 5
83.0604 35150.3 16
84.0682 63414.4 29
84.0808 267671.2 124
85.0761 12462 5
92.0495 177960 82
93.0573 439022.4 203
94.0651 104111.4 48
96.0444 10042.2 4
96.0682 9533.7 4
96.0807 9045.1 4
97.0761 17140 7
98.0839 110763.9 51
99.0917 376592.7 174
106.0402 12860.9 5
106.0651 6575.3 3
107.0478 9416.1 4
107.0603 3237.7 1
108.0447 3308.5 1
110.06 1042404.2 483
111.0917 49912.6 23
112.0993 15037.8 6
113.1073 274242 127
114.1151 5124.5 2
115.123 35118.9 16
117.0572 15775 7
118.0651 6158.6 2
119.0603 6277.2 2
120.0444 3531.8 1
120.0808 4100.5 1
124.0756 13216.9 6
130.0651 4849.6 2
131.0602 3872.9 1
136.0507 6809 3
138.0661 2946.7 1
145.0648 9953.3 4
145.0759 4768.8 2
147.0914 3437.4 1
154.06 4425.4 2
154.0659 5555.3 2
155.0604 4532.4 2
156.0684 3010 1
161.0594 3102.8 1
169.0762 7305.9 3
170.0714 4777 2
181.0758 4672.4 2
182.06 14906.5 6
184.0755 3558.2 1
184.0867 11012.5 5
185.0715 3295.8 1
186.1023 5116.6 2
196.087 3878.3 1
197.0712 8055 3
198.0664 2996.5 1
201.0768 9062 4
209.0706 20748.6 9
210.0664 5280.9 2
211.0615 9028.2 4
211.0979 13084.6 6
212.0819 12274.8 5
224.0814 4254.6 1
225.0769 46163.1 21
226.085 140495.2 65
227.0927 7938.4 3
236.0824 5938.8 2
239.0562 8977.9 4
239.0927 58155.5 26
240.1005 6432.8 2
247.1195 5317.4 2
252.0642 4113.7 1
253.0719 82279.4 38
254.0797 165577.9 76
255.0875 49917.8 23
256.0714 9611.9 4
263.0929 7497.1 3
267.0876 62028.2 28
269.0672 15552 7
269.1034 14210.4 6
283.0825 35752.1 16
286.0696 71830.9 33
296.1267 5312.2 2
318.1348 96129.9 44
319.1185 9632.5 4
328.1174 23748.5 11
330.0986 4842.5 2
346.1299 114606.5 53
347.1378 11515.6 5
348.1445 6941.9 3
360.1456 3725.8 1
362.1246 93778.3 43
421.1741 9920.5 4
//
