ACCESSION: MSBNK-EPA-ENTACT_AGILENT001131
RECORD_TITLE: CP-612372; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-612372
CH$NAME: DTXSID1047281
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₀N₄O₄
CH$EXACT_MASS: 404.1484551568
CH$SMILES: CC(C)(O)C1C=CC(CNC(=O)C2=CC=CN=C2OC2=CC3=NON=C3C=C2)=CC=1
CH$IUPAC: InChI=1S/C22H20N4O4/c1-22(2,28)15-7-5-14(6-8-15)13-24-20(27)17-4-3-11-23-21(17)29-16-9-10-18-19(12-16)26-30-25-18/h3-12,28H,13H2,1-2H3,(H,24,27)
CH$LINK: CAS 353280-07-6
CH$LINK: INCHIKEY QYZRHDNGOVTVDB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9865929

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$FOCUSED_ION: PRECURSOR_M/Z 403.1411787051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001l-6922000000-3d23e613b0d8ccd90dc1
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  41.998537 45.899781 458
  50.003623 1.258591 12
  52.019273 1.42477 14
  57.034588 1.886458 18
  65.014522 2.149726 21
  65.998537 1.754671 17
  77.014522 1.236415 12
  78.022347 2.777845 27
  89.014522 3.991058 39
  90.022347 27.060114 270
  91.030172 1.735975 17
  93.022012 2.131474 21
  94.029837 34.482638 344
  102.034923 1.586782 15
  103.030172 2.056509 20
  106.017261 1.340013 13
  116.025421 1.879312 18
  117.045822 1.749101 17
  118.041071 1.156177 11
  119.025086 7.050518 70
  122.024752 2.415577 24
  133.02816 100.000004 999
  133.073099 2.079714 20
  134.033305 2.699716 26
  135.020001 4.992645 49
  138.019667 8.013259 80
  144.032911 2.026944 20
  146.097523 1.108367 11
  159.020001 3.488587 34
  168.045487 1.333536 13
  170.035985 1.138496 11
  170.097523 1.486257 14
  172.027826 2.227043 22
  173.084613 2.516649 25
  185.035651 8.765013 87
  188.108088 2.510484 25
  198.043476 1.175496 11
  211.051301 1.146158 11
  220.051635 1.1811 11
  238.111162 2.311795 23
  251.118987 4.577568 45
  255.113901 4.623695 46
  264.114236 3.183852 31
  265.122061 4.555971 45
  270.113567 1.288721 12
  282.1248 12.453276 124
  293.093166 1.462508 14
  308.116641 5.911961 59
  324.111556 1.099379 10
  324.135365 2.78479 27
  326.0935 2.278303 22
  334.119715 2.442016 24
  349.109485 2.412678 24
  351.088749 2.476411 24
  351.122455 1.698591 16
  353.104399 1.192346 11
  358.119715 1.201493 12
  360.09898 1.993569 19
  363.122455 4.085595 40
  367.120049 7.939409 79
  369.099314 3.95285 39
  369.135699 2.859535 28
  376.13028 4.003539 39
  387.109879 2.734407 27
//