ACCESSION: MSBNK-EPA-ENTACT_AGILENT001179
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 527.2179048446
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udl-0389000000-7adc55fcd707366f2cd8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  127.006849 34.619032 345
  144.032911 14.354281 143
  145.040736 8.121789 81
  171.055044 1.747421 17
  172.02697 1.323225 13
  203.082601 100.000004 999
  203.138773 3.025625 30
  203.157202 1.43036 14
  214.026302 4.154419 41
  215.03364 7.448511 74
  231.078003 4.027211 40
  269.104886 1.886012 18
  274.083329 9.09183 90
  311.149157 1.006895 10
  339.146264 19.236562 192
  340.154089 78.592642 785
  340.222837 1.667905 16
  341.155191 1.179527 11
  371.208864 9.780461 97
  399.203779 29.989076 299
//