ACCESSION: MSBNK-EPA-ENTACT_AGILENT001190
RECORD_TITLE: UK-343664; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: UK-343664
CH$NAME: DTXSID1047289
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₅N₇O₄S
CH$EXACT_MASS: 565.2471233875
CH$SMILES: CCCOC1C=CC(=CC=1C1NC(=O)C2=NN(CC3=CC=CC=N3)C(CC)=C2N=1)S(=O)(=O)N1CCN(CC1)CC
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$LINK: INCHIKEY NIBCDDKWFDEBEP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9959619

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 566.2543998392
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-02ft-9525020000-ad2238ebc74b9eb37c3c
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  42.033826 1.803284 18
  43.054227 4.927481 49
  45.033491 2.46572 24
  55.017841 2.638804 26
  56.049476 9.012145 90
  57.057301 10.838918 108
  58.065126 64.245666 641
  58.098831 1.239628 12
  59.072951 1.133905 11
  67.054227 1.975142 19
  69.069877 1.026742 10
  70.065126 7.508614 75
  71.072951 4.162329 41
  71.085527 34.376633 343
  72.080776 99.999998 999
  72.113139 1.605798 16
  72.125715 1.119468 11
  84.0682 4.060609 40
  84.080776 7.077592 70
  87.083812 1.431842 14
  91.054227 1.312471 13
  92.049476 16.231422 162
  93.057301 4.809119 48
  94.065126 2.526388 25
  98.08385 6.747181 67
  99.091675 32.338647 323
  111.091675 9.532681 95
  112.0995 5.225356 52
  113.107325 87.11223 870
  114.11515 14.594694 145
  115.122975 3.99687 39
  119.085527 1.596446 15
  121.060769 2.072715 20
  121.101177 1.024955 10
  147.080441 4.377253 43
  175.074013 29.036283 290
  177.069225 5.337321 53
  184.084244 1.122128 11
  191.141699 16.933084 169
  217.157349 6.232024 62
  245.153606 38.744414 387
  254.078484 5.24862 52
  255.083812 2.696708 26
  261.221292 22.490292 224
  268.131211 1.003631 10
  287.236942 4.05156 40
  295.11377 1.689475 16
  296.125435 8.852955 88
  303.053295 1.302628 13
  311.291772 8.503494 84
  315.231857 14.062794 140
  318.132257 4.794628 47
  321.12942 1.006628 10
  329.101959 1.143861 11
  346.129199 80.756549 806
  347.133836 2.759413 27
  348.144849 3.973593 39
  362.124766 43.440012 433
  364.143096 2.492422 24
  374.160499 1.405372 14
  388.176801 18.464203 184
  389.184626 6.897082 68
  390.1918 7.050684 70
  394.099517 1.06189 10
  404.166534 3.10001 30
  406.187366 2.533065 25
  410.092403 3.175105 31
  412.108053 2.117793 21
  438.156066 1.182055 11
  454.153661 5.746452 57
  459.239067 2.327938 23
  487.212201 1.868448 18
  523.248586 2.873394 28
  538.2231 11.371592 113
  549.227851 1.259437 12
  566.2544 91.148954 910
//