ACCESSION: MSBNK-EPA-ENTACT_AGILENT000127
RECORD_TITLE: CP-728663; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-728663
CH$NAME: DTXSID1047283
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₃N₃O₂
CH$EXACT_MASS: 419.2572773195
CH$SMILES: CCC1CCC(NCC2=CC3=C(C=C2OC)C2CC2C(=O)N3C)C(N1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C26H33N3O2/c1-4-18-10-11-22(25(28-18)16-8-6-5-7-9-16)27-15-17-12-23-20(14-24(17)31-3)19-13-21(19)26(30)29(23)2/h5-9,12,14,18-19,21-22,25,27-28H,4,10-11,13,15H2,1-3H3
CH$LINK: CAS 368832-42-2
CH$LINK: INCHIKEY KDGDTPNBDMVKHC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9888347

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$FOCUSED_ION: PRECURSOR_M/Z 420.2645537712
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0920000000-5cfe97683cc4f306e0f4
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.054227 2.660399 26
  56.049476 1.003922 10
  58.065126 1.383132 13
  69.069877 1.452005 14
  91.054227 6.338246 63
  97.088601 1.567928 15
  117.069877 2.153793 21
  120.080776 1.836964 18
  129.069877 2.751575 27
  130.065126 1.071597 10
  131.068928 1.045038 10
  131.085527 1.537996 15
  132.080776 3.472867 34
  134.096426 3.171756 31
  143.072951 2.884801 28
  144.080776 6.894752 68
  145.088601 7.446867 74
  146.096426 7.925183 79
  157.084578 1.291261 12
  158.096426 33.466301 334
  158.141365 1.194872 11
  160.07569 2.165647 21
  160.112076 38.517215 384
  160.157015 1.436217 14
  167.068928 1.674742 16
  168.076753 2.843661 28
  171.067865 1.271553 12
  173.083515 11.13721 111
  174.09134 21.682304 216
  186.09134 100.000006 999
  186.140302 5.713948 57
  186.160089 3.038016 30
  186.172665 1.002013 10
  187.099165 1.049076 10
  188.10699 25.012421 249
  188.139353 46.822936 467
  188.188315 2.452243 24
  188.212124 1.174146 11
  201.07843 1.368206 13
  214.086255 2.503331 25
  216.101905 76.832039 767
  216.150867 4.093744 40
  216.174676 2.305736 23
//