ACCESSION: MSBNK-EPA-ENTACT_AGILENT000020
RECORD_TITLE: SB236057A; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SB236057A
CH$NAME: DTXSID5047320
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₃₄N₄O₃
CH$EXACT_MASS: 534.2630909811
CH$SMILES: CCN1CCC2(COC3C=C4CCN(C(=O)C5C=CC(=CC=5)C5=CC=C(C=C5C)C5=NN=C(C)O5)C4=CC2=3)CC1
CH$IUPAC: InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
CH$LINK: CAS 180084-01-9
CH$LINK: INCHIKEY WXAKEEQOWUHGCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10483134

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$FOCUSED_ION: PRECURSOR_M/Z 535.2703674328
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-2130190000-8141d49dd98535d257c5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.049476 1.253652 12
  58.065126 7.579609 75
  84.080776 17.547928 175
  96.080776 2.292224 22
  110.096426 9.181377 91
  124.112076 3.22485 32
  236.069262 2.866986 28
  257.16484 1.151098 11
  277.097154 35.579267 355
  277.158692 1.117875 11
  450.181218 7.923401 79
  478.212518 1.016705 10
  478.248904 2.50118 24
  494.243818 2.000036 19
  533.254717 3.92526 39
  535.270367 99.999996 999
//