ACCESSION: MSBNK-EPA-ENTACT_AGILENT001012
RECORD_TITLE: Candoxatril; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Candoxatril
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₁NO₇
CH$EXACT_MASS: 515.2883026714
CH$SMILES: COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2CCCC=2C=C1
CH$IUPAC: InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)
CH$LINK: CAS 123122-55-4
CH$LINK: INCHIKEY ZTWZVMIYIIVABD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5362417

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$FOCUSED_ION: PRECURSOR_M/Z 514.2810262197
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00e9-0900000000-4da1bbfbc730bdf1db7a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.998537 5.544815 55
  75.045153 4.421299 44
  124.076788 99.999996 999
  125.060803 7.51993 75
  131.050238 1.489716 14
  133.065888 86.072592 859
  133.110827 1.0246 10
  134.073714 1.163844 11
  135.081539 3.444777 34
  142.087352 2.153409 21
  168.066617 2.513484 25
  178.087352 18.271325 182
  260.165603 1.566313 15
  304.155432 20.836516 208
//