ACCESSION: MSBNK-EPA-ENTACT_AGILENT001175
RECORD_TITLE: SAR377142; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SAR377142
CH$NAME: DTXSID4047385
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₃ClN₆O₄
CH$EXACT_MASS: 528.2251812963
CH$SMILES: CC(C)N1CCC(CC1)NC(=O)C1=CC2=CC(=NC=C2N1CC(=O)NC1C=CC(Cl)=CN=1)OCCOC
CH$IUPAC: InChI=1S/C26H33ClN6O4/c1-17(2)32-8-6-20(7-9-32)30-26(35)21-12-18-13-25(37-11-10-36-3)29-15-22(18)33(21)16-24(34)31-23-5-4-19(27)14-28-23/h4-5,12-15,17,20H,6-11,16H2,1-3H3,(H,30,35)(H,28,31,34)
CH$LINK: INCHIKEY YREBJGUGKMXPGE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196410

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$FOCUSED_ION: PRECURSOR_M/Z 529.232457748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-3931200000-d99956acba8c250a5513
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.033826 1.088894 10
  55.054227 2.382447 23
  56.049476 6.343837 63
  59.049141 1.710317 17
  72.080776 2.152456 21
  82.065126 1.98568 19
  84.080776 26.988107 269
  124.112076 10.918191 109
  126.127726 100.000003 999
  129.021402 2.891083 28
  161.034554 1.827195 18
  169.016317 1.530725 15
  218.056018 9.02417 90
  219.076419 8.085823 80
  220.071668 1.46198 14
  233.092069 1.162544 11
  244.071668 8.657135 86
  246.087318 1.014466 10
  276.097882 12.381259 123
  278.113532 2.658486 26
  314.149918 1.104059 11
  342.169129 1.342967 13
  343.176467 5.671477 56
  359.090545 1.503793 15
  359.171382 2.974308 29
  361.223417 1.039547 10
  373.223417 1.239405 12
  401.218819 31.744857 317
  529.232458 1.14105 11
//