ACCESSION: MSBNK-LCSB-LU123006
RECORD_TITLE: UK-343664; LC-ESI-QFT; MS2; CE: 90; 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 7394
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7391
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 4803349.125
MS$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$SPLASH: splash10-00di-9200000000-26c30beb5967816cb20c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.01
53.0386 C4H5+ 1 53.0386 -0.39
54.0338 C3H4N+ 1 54.0338 -0.23
55.0416 C3H5N+ 1 55.0417 -1.23
55.0543 C4H7+ 1 55.0542 0.45
56.0495 C3H6N+ 1 56.0495 0.4
57.0573 C3H7N+ 1 57.0573 -0.1
58.0651 C3H8N+ 1 58.0651 0.42
65.0386 C5H5+ 1 65.0386 0.02
66.0464 C5H6+ 1 66.0464 0.1
67.0416 C4H5N+ 1 67.0417 -0.45
68.0494 C4H6N+ 1 68.0495 -0.91
70.0651 C4H8N+ 1 70.0651 0.02
71.0604 C3H7N2+ 1 71.0604 -0.14
71.073 C4H9N+ 1 71.073 0.14
72.0808 C4H10N+ 1 72.0808 -0.18
78.0338 C5H4N+ 1 78.0338 0.08
80.0369 C4H4N2+ 1 80.0369 -0.51
80.0495 C5H6N+ 1 80.0495 0.02
81.0448 C4H5N2+ 1 81.0447 0.86
82.0526 C4H6N2+ 1 82.0525 0.53
82.0651 C5H8N+ 1 82.0651 0.12
83.0491 C5H7O+ 1 83.0491 -0.43
83.0604 C4H7N2+ 1 83.0604 0.64
84.0683 C4H8N2+ 1 84.0682 0.66
84.0808 C5H10N+ 1 84.0808 0.44
85.0761 C4H9N2+ 1 85.076 1.41
91.0543 C7H7+ 1 91.0542 0.92
92.0495 C6H6N+ 2 92.0495 0.3
93.0574 C6H7N+ 2 93.0573 0.65
94.0652 C6H8N+ 2 94.0651 0.83
95.0605 C5H7N2+ 1 95.0604 1.69
96.0444 C5H6NO+ 2 96.0444 0.09
96.0681 C5H8N2+ 1 96.0682 -0.76
97.0761 C5H9N2+ 1 97.076 1.16
98.0839 C5H10N2+ 1 98.0838 0.88
99.0917 C5H11N2+ 1 99.0917 0.13
105.0449 C6H5N2+ 2 105.0447 1.26
106.0401 C5H4N3+ 2 106.04 1.03
106.0651 C7H8N+ 2 106.0651 -0.46
107.0477 C5H5N3+ 2 107.0478 -1.29
107.0605 C6H7N2+ 2 107.0604 1.03
108.0445 C6H6NO+ 3 108.0444 1.33
110.0601 C6H8NO+ 3 110.06 0.49
111.0916 C6H11N2+ 2 111.0917 -0.28
113.1074 C6H13N2+ 2 113.1073 1.02
115.0542 C9H7+ 2 115.0542 -0.65
115.1231 C6H15N2+ 2 115.123 1.47
117.0572 C8H7N+ 3 117.0573 -0.87
118.0288 C7H4NO+ 3 118.0287 0.79
118.0527 C7H6N2+ 2 118.0525 1
118.0651 C8H8N+ 3 118.0651 -0.25
119.0604 C7H7N2+ 2 119.0604 0.58
120.0445 C7H6NO+ 3 120.0444 0.71
120.0555 C6H6N3+ 3 120.0556 -0.77
124.0756 C7H10NO+ 3 124.0757 -0.42
128.0494 C9H6N+ 3 128.0495 -0.39
129.0447 C8H5N2+ 3 129.0447 -0.57
130.0652 C9H8N+ 3 130.0651 0.84
131.0605 C8H7N2+ 3 131.0604 0.76
134.0602 C8H8NO+ 5 134.06 1.54
136.0508 C6H6N3O+ 5 136.0505 1.82
142.0653 C10H8N+ 3 142.0651 1
143.0604 C9H7N2+ 3 143.0604 -0.03
144.0556 C8H6N3+ 4 144.0556 0.01
145.0398 C8H5N2O+ 5 145.0396 0.91
145.0645 C10H9O+ 4 145.0648 -1.87
145.0761 C9H9N2+ 3 145.076 0.64
146.0713 C8H8N3+ 4 146.0713 -0.06
153.0572 C11H7N+ 4 153.0573 -0.56
154.066 C5H14O3S+ 4 154.0658 1.51
155.0603 C10H7N2+ 4 155.0604 -0.5
156.0556 C9H6N3+ 4 156.0556 -0.36
156.0682 C10H8N2+ 4 156.0682 0.01
156.0812 C5H16O3S+ 3 156.0815 -1.89
157.0638 C9H7N3+ 4 157.0634 2.19
157.0761 C10H9N2+ 4 157.076 0.33
167.0731 C12H9N+ 4 167.073 0.83
168.0682 C11H8N2+ 4 168.0682 0.04
169.0762 C11H9N2+ 4 169.076 1.05
170.0598 C11H8NO+ 7 170.06 -1.6
170.0713 C10H8N3+ 4 170.0713 -0.09
171.0552 C10H7N2O+ 6 171.0553 -0.31
172.0507 C9H6N3O+ 6 172.0505 1.05
179.0603 C12H7N2+ 5 179.0604 -0.5
180.0555 C11H6N3+ 5 180.0556 -0.46
181.0634 C11H7N3+ 5 181.0634 -0.44
181.0759 C12H9N2+ 5 181.076 -0.71
182.0471 C6H8N5S+ 7 182.0495 -13.13
182.06 C12H8NO+ 7 182.06 -0.32
182.0714 C11H8N3+ 4 182.0713 0.58
183.0666 C10H7N4+ 7 183.0665 0.28
184.0758 C12H10NO+ 6 184.0757 0.71
184.0871 C11H10N3+ 4 184.0869 0.69
185.0716 C5H15NO4S+ 7 185.0716 0.05
186.0663 C10H8N3O+ 7 186.0662 0.44
193.0762 C13H9N2+ 5 193.076 0.66
196.0869 C12H10N3+ 5 196.0869 -0.12
197.0713 C12H9N2O+ 6 197.0709 1.71
197.0822 C11H9N4+ 7 197.0822 0.07
198.0664 C11H8N3O+ 7 198.0662 0.89
198.0901 C11H10N4+ 7 198.09 0.32
201.077 C10H9N4O+ 7 201.0771 -0.63
209.0707 C13H9N2O+ 7 209.0709 -1.31
210.0663 C12H8N3O+ 7 210.0662 0.41
211.0616 C11H7N4O+ 7 211.0614 0.81
211.0981 C12H11N4+ 8 211.0978 1.35
212.0817 C12H10N3O+ 7 212.0818 -0.55
213.0775 C5H15N3O4S+ 8 213.0778 -1.17
224.0691 C12H8N4O+ 7 224.0693 -0.8
224.0813 C5H14N5O3S+ 7 224.0812 0.66
225.0771 C12H9N4O+ 8 225.0771 0.04
226.0851 C12H10N4O+ 8 226.0849 0.94
227.0929 C12H11N4O+ 8 227.0927 0.5
230.0803 C11H10N4O2+ 6 230.0798 2.27
238.0845 C5H14N6O3S+ 8 238.0843 1.17
239.0563 C12H7N4O2+ 6 239.0564 -0.29
239.0925 C13H11N4O+ 8 239.0927 -1.15
253.0719 C13H9N4O2+ 7 253.072 -0.33
255.0881 C13H11N4O2+ 7 255.0877 1.81
267.0877 C14H11N4O2+ 8 267.0877 0.3
286.0694 C13H10N4O4+ 8 286.0697 -1.02
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
53.0022 14088.4 8
53.0386 6902.1 4
54.0338 12378.6 7
55.0416 3205.6 2
55.0543 4481 2
56.0495 264678 168
57.0573 42173.8 26
58.0651 264093.2 168
65.0386 786632.6 501
66.0464 35463.9 22
67.0416 16580 10
68.0494 17145.2 10
70.0651 273297.3 174
71.0604 3645.5 2
71.073 48809.3 31
72.0808 1568101.9 999
78.0338 9343.3 5
80.0369 9800.7 6
80.0495 67231.4 42
81.0448 9990.7 6
82.0526 6201.2 3
82.0651 9660.3 6
83.0491 4628.9 2
83.0604 46419.7 29
84.0683 53290.7 33
84.0808 141450.7 90
85.0761 10892.3 6
91.0543 3986.4 2
92.0495 372854.6 237
93.0574 466381.2 297
94.0652 45015.9 28
95.0605 3726.9 2
96.0444 28352.2 18
96.0681 9959.7 6
97.0761 19088.2 12
98.0839 65881.7 41
99.0917 125910.5 80
105.0449 14764.6 9
106.0401 42956.6 27
106.0651 4161.1 2
107.0477 7469.8 4
107.0605 7309 4
108.0445 3633 2
110.0601 676782.6 431
111.0916 5426.4 3
113.1074 16843.6 10
115.0542 13556.2 8
115.1231 4888.5 3
117.0572 17406.9 11
118.0288 2804.6 1
118.0527 8003.4 5
118.0651 6564.1 4
119.0604 10260.6 6
120.0445 11168.3 7
120.0555 4681.2 2
124.0756 5782.4 3
128.0494 11584.2 7
129.0447 12902.7 8
130.0652 12590.8 8
131.0605 10968.6 6
134.0602 2961.7 1
136.0508 8064.6 5
142.0653 11719.5 7
143.0604 13733.4 8
144.0556 13723.5 8
145.0398 9901 6
145.0645 7999.9 5
145.0761 3475.4 2
146.0713 7236.4 4
153.0572 3247.2 2
154.066 22095.1 14
155.0603 31751.7 20
156.0556 8674.6 5
156.0682 3780.8 2
156.0812 4848.6 3
157.0638 5193.3 3
157.0761 9777.8 6
167.0731 3572.7 2
168.0682 10247 6
169.0762 20991 13
170.0598 8031.2 5
170.0713 27460.8 17
171.0552 4777.5 3
172.0507 8136.9 5
179.0603 5880.4 3
180.0555 9094.6 5
181.0634 4406.7 2
181.0759 11525.4 7
182.0471 5740.9 3
182.06 13828.5 8
182.0714 9468.6 6
183.0666 10676.1 6
184.0758 3463.6 2
184.0871 18438.4 11
185.0716 3231.7 2
186.0663 14587.5 9
193.0762 3274 2
196.0869 2966.7 1
197.0713 11158.5 7
197.0822 31109.6 19
198.0664 12156 7
198.0901 7545.3 4
201.077 2919.4 1
209.0707 5840.7 3
210.0663 8655.5 5
211.0616 53913.3 34
211.0981 12239 7
212.0817 8076 5
213.0775 5468.2 3
224.0691 9959.1 6
224.0813 3054.5 1
225.0771 55566 35
226.0851 21904.4 13
227.0929 6136.7 3
230.0803 11116.7 7
238.0845 3716.4 2
239.0563 7781 4
239.0925 15181.6 9
253.0719 34686.8 22
255.0881 5158.8 3
267.0877 4016.4 2
286.0694 6089.8 3
//
