ACCESSION: MSBNK-LCSB-LU123005
RECORD_TITLE: UK-343664; LC-ESI-QFT; MS2; CE: 75; 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 7406
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7405
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4147503.0625
MS$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$SPLASH: splash10-00di-9210000000-cb5f80ca66caa4f80d82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.42
53.0386 C4H5+ 1 53.0386 0.62
54.0339 C3H4N+ 1 54.0338 1.47
55.0418 C3H5N+ 1 55.0417 3.35
55.0543 C4H7+ 1 55.0542 1.36
56.0495 C3H6N+ 1 56.0495 0.47
57.0573 C3H7N+ 1 57.0573 0.51
58.0652 C3H8N+ 1 58.0651 0.48
65.0386 C5H5+ 1 65.0386 0.14
66.0463 C5H6+ 1 66.0464 -1.28
67.0417 C4H5N+ 1 67.0417 0.34
68.0495 C4H6N+ 1 68.0495 0.54
70.0651 C4H8N+ 1 70.0651 0.13
71.0604 C3H7N2+ 1 71.0604 0.18
71.073 C4H9N+ 1 71.073 0.03
72.0808 C4H10N+ 1 72.0808 -0.18
78.034 C5H4N+ 1 78.0338 1.64
80.0368 C4H4N2+ 1 80.0369 -1.66
80.0495 C5H6N+ 1 80.0495 -0.17
81.0447 C4H5N2+ 1 81.0447 -0.17
82.0526 C4H6N2+ 1 82.0525 1.09
82.0652 C5H8N+ 1 82.0651 1.05
83.0494 C5H7O+ 1 83.0491 2.88
83.0605 C4H7N2+ 1 83.0604 1.01
84.0682 C4H8N2+ 1 84.0682 0.47
84.0808 C5H10N+ 1 84.0808 0.44
85.076 C4H9N2+ 1 85.076 -0.12
91.0542 C7H7+ 1 91.0542 -0.75
92.0495 C6H6N+ 2 92.0495 0.3
93.0574 C6H7N+ 2 93.0573 0.65
94.0652 C6H8N+ 2 94.0651 0.5
95.0604 C5H7N2+ 1 95.0604 0.64
96.0444 C5H6NO+ 2 96.0444 -0.07
96.0683 C5H8N2+ 1 96.0682 0.98
96.0808 C6H10N+ 2 96.0808 0.4
97.0761 C5H9N2+ 1 97.076 0.61
98.0802 H10N4O2+ 2 98.0798 4.16
98.0839 C5H10N2+ 1 98.0838 0.49
99.0917 C5H11N2+ 1 99.0917 0.36
105.0449 C6H5N2+ 2 105.0447 1.7
106.04 C5H4N3+ 2 106.04 0.38
106.065 C7H8N+ 2 106.0651 -1.11
107.0477 C5H5N3+ 2 107.0478 -0.93
107.0603 C6H7N2+ 2 107.0604 -0.39
108.0445 C6H6NO+ 3 108.0444 1.12
110.0601 C6H8NO+ 3 110.06 0.42
111.0918 C6H11N2+ 2 111.0917 0.89
112.0994 C6H12N2+ 2 112.0995 -0.99
113.1073 C6H13N2+ 2 113.1073 -0.13
115.0542 C9H7+ 2 115.0542 -0.12
115.123 C6H15N2+ 2 115.123 0.34
117.0572 C8H7N+ 3 117.0573 -0.81
118.0286 C7H4NO+ 3 118.0287 -0.96
118.0527 C7H6N2+ 2 118.0525 1.65
118.0651 C8H8N+ 3 118.0651 0.01
119.0603 C7H7N2+ 2 119.0604 -0.64
120.0445 C7H6NO+ 3 120.0444 0.84
120.0557 C6H6N3+ 3 120.0556 0.69
120.0805 C8H10N+ 3 120.0808 -2.15
124.0757 C7H10NO+ 3 124.0757 -0.23
128.0492 C9H6N+ 3 128.0495 -1.94
129.0444 C8H5N2+ 3 129.0447 -2.35
130.065 C9H8N+ 3 130.0651 -0.68
131.0603 C8H7N2+ 3 131.0604 -0.52
134.0601 C8H8NO+ 5 134.06 0.51
136.0506 C6H6N3O+ 5 136.0505 0.36
138.0664 C6H8N3O+ 5 138.0662 1.62
142.0652 C10H8N+ 4 142.0651 0.46
143.0601 C9H7N2+ 3 143.0604 -1.95
144.0556 C8H6N3+ 4 144.0556 0.11
145.0395 C8H5N2O+ 5 145.0396 -0.99
145.076 C9H9N2+ 3 145.076 -0.41
146.0711 C8H8N3+ 4 146.0713 -1.21
147.0915 C9H11N2+ 3 147.0917 -1.2
153.0576 C11H7N+ 3 153.0573 2.03
154.06 C4H6N6O+ 2 154.0598 1.4
155.0603 C10H7N2+ 4 155.0604 -0.5
156.0554 C9H6N3+ 4 156.0556 -1.14
156.0682 C10H8N2+ 4 156.0682 0.31
156.0815 C5H16O3S+ 3 156.0815 0.16
157.0635 C9H7N3+ 4 157.0634 0.05
157.076 C10H9N2+ 4 157.076 -0.16
167.0731 C12H9N+ 4 167.073 1.1
168.0684 C11H8N2+ 4 168.0682 1.13
169.076 C11H9N2+ 4 169.076 -0.04
170.0599 C11H8NO+ 7 170.06 -1.06
170.0714 C10H8N3+ 4 170.0713 0.98
171.0552 C10H7N2O+ 6 171.0553 -0.4
172.0504 C9H6N3O+ 7 172.0505 -0.81
179.0603 C12H7N2+ 5 179.0604 -0.41
180.0556 C11H6N3+ 5 180.0556 -0.12
181.0635 C11H7N3+ 4 181.0634 0.23
181.0758 C12H9N2+ 5 181.076 -1.3
182.0513 C6H8N5S+ 2 182.0495 9.92
182.06 C12H8NO+ 7 182.06 -0.16
182.0714 C11H8N3+ 4 182.0713 0.5
183.0668 C10H7N4+ 6 183.0665 1.53
184.0756 C12H10NO+ 7 184.0757 -0.45
184.087 C11H10N3+ 5 184.0869 0.36
186.0662 C10H8N3O+ 7 186.0662 0.03
186.1025 C11H12N3+ 5 186.1026 -0.42
193.0759 C13H9N2+ 5 193.076 -0.84
196.0866 C12H10N3+ 5 196.0869 -1.53
197.0711 C12H9N2O+ 7 197.0709 0.86
197.0821 C11H9N4+ 7 197.0822 -0.16
198.0664 C11H8N3O+ 7 198.0662 1.28
198.0903 C11H10N4+ 6 198.09 1.48
201.0772 C10H9N4O+ 7 201.0771 0.43
210.0663 C12H8N3O+ 7 210.0662 0.41
211.0615 C11H7N4O+ 7 211.0614 0.23
211.098 C12H11N4+ 7 211.0978 0.7
212.0816 C12H10N3O+ 7 212.0818 -0.9
213.0775 C5H15N3O4S+ 8 213.0778 -1.52
213.1133 C12H13N4+ 7 213.1135 -0.97
224.0692 C12H8N4O+ 7 224.0693 -0.19
224.0812 C5H14N5O3S+ 7 224.0812 0.25
225.0771 C12H9N4O+ 8 225.0771 0.11
226.085 C12H10N4O+ 8 226.0849 0.61
227.093 C12H11N4O+ 8 227.0927 0.97
230.0798 C11H10N4O2+ 6 230.0798 -0.25
236.0823 C8H16N2O4S+ 8 236.0825 -1.14
238.0845 C5H14N6O3S+ 8 238.0843 1.11
239.0561 C12H7N4O2+ 5 239.0564 -1.05
239.0927 C13H11N4O+ 8 239.0927 -0.26
240.1007 C13H12N4O+ 8 240.1006 0.47
252.064 C13H8N4O2+ 7 252.0642 -0.65
253.0721 C13H9N4O2+ 6 253.072 0.21
254.0798 C13H10N4O2+ 6 254.0798 0
255.088 C13H11N4O2+ 7 255.0877 1.45
256.0714 C13H10N3O3+ 6 256.0717 -0.89
267.088 C14H11N4O2+ 7 267.0877 1.21
269.067 C13H9N4O3+ 8 269.0669 0.25
269.1038 C14H13N4O2+ 7 269.1033 1.92
271.0821 C13H11N4O3+ 7 271.0826 -1.85
283.083 C14H11N4O3+ 7 283.0826 1.54
286.0694 C13H10N4O4+ 8 286.0697 -0.8
379.1261 C25H19N2S+ 9 379.1263 -0.54
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
53.0023 8438.5 4
53.0386 4305 2
54.0339 8970.6 4
55.0418 2544.3 1
55.0543 3910.6 1
56.0495 254534.1 128
57.0573 61109.8 30
58.0652 376560.4 190
65.0386 502352.3 254
66.0463 15215 7
67.0417 5395.9 2
68.0495 14617.3 7
70.0651 315125.8 159
71.0604 7876.9 3
71.073 85364.6 43
72.0808 1974272.1 999
78.034 4545.9 2
80.0368 7777.5 3
80.0495 72163 36
81.0447 4557.6 2
82.0526 4795.5 2
82.0652 7213.8 3
83.0494 3001.9 1
83.0605 41240 20
84.0682 60320.6 30
84.0808 216477.9 109
85.076 10879.7 5
91.0542 4484.7 2
92.0495 339812.5 171
93.0574 502764.6 254
94.0652 65522.7 33
95.0604 6540.3 3
96.0444 16332.7 8
96.0683 13023.6 6
96.0808 4456.7 2
97.0761 18772.3 9
98.0802 4714.7 2
98.0839 87825.3 44
99.0917 243427.1 123
105.0449 7339.5 3
106.04 34894.4 17
106.065 4164.7 2
107.0477 16878 8
107.0603 8329.4 4
108.0445 4913.4 2
110.0601 1017977.2 515
111.0918 19032.4 9
112.0994 4743.1 2
113.1073 82870 41
115.0542 6196.8 3
115.123 19054.6 9
117.0572 18882.1 9
118.0286 2614.3 1
118.0527 3270.5 1
118.0651 8416.3 4
119.0603 11282.5 5
120.0445 8215.7 4
120.0557 5426.3 2
120.0805 3106.9 1
124.0757 12236.7 6
128.0492 3031.2 1
129.0444 3192.9 1
130.065 8077.8 4
131.0603 6366.3 3
134.0601 3142.3 1
136.0506 12300.5 6
138.0664 3549.2 1
142.0652 6403.8 3
143.0601 2947.5 1
144.0556 6815 3
145.0395 3765 1
145.076 6738.5 3
146.0711 5142.1 2
147.0915 3011.9 1
153.0576 6733.8 3
154.06 4351.5 2
155.0603 12063.1 6
156.0554 4767.1 2
156.0682 6694.7 3
156.0815 4420 2
157.0635 4591.8 2
157.076 5041.7 2
167.0731 2997.1 1
168.0684 8055.2 4
169.076 21381.1 10
170.0599 3594.5 1
170.0714 15513 7
171.0552 4664.1 2
172.0504 5779.5 2
179.0603 4097.8 2
180.0556 4745.8 2
181.0635 4748.2 2
181.0758 10319.2 5
182.0513 3107.9 1
182.06 21142.7 10
182.0714 7135.8 3
183.0668 5796.7 2
184.0756 3077.7 1
184.087 17228.3 8
186.0662 11142.2 5
186.1025 2866.4 1
193.0759 2947.7 1
196.0866 4166.8 2
197.0711 9218.9 4
197.0821 21090.3 10
198.0664 8942 4
198.0903 11732.7 5
201.0772 8152.5 4
210.0663 12772.9 6
211.0615 39375.4 19
211.098 20196.1 10
212.0816 21516.5 10
213.0775 5854.3 2
213.1133 2956.6 1
224.0692 9815.6 4
224.0812 6209.6 3
225.0771 78118.6 39
226.085 110670.8 56
227.093 14841.9 7
230.0798 19672.4 9
236.0823 5161.2 2
238.0845 4629.3 2
239.0561 14879.5 7
239.0927 47043.6 23
240.1007 5564.6 2
252.064 4705.3 2
253.0721 60378.9 30
254.0798 38111.5 19
255.088 27952 14
256.0714 7602.4 3
267.088 22159.7 11
269.067 4599.5 2
269.1038 4366.9 2
271.0821 3785.3 1
283.083 14305.6 7
286.0694 23583.5 11
379.1261 5372.1 2
//
