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MassBank Record: MSBNK-LCSB-LU123004

UK-343664; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU123004
RECORD_TITLE: UK-343664; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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

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
//

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