ACCESSION: MSBNK-EPA-ENTACT_AGILENT001016
RECORD_TITLE: Candoxatril; ESI-QTOF; MS2; CE: 10; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 516.2955791231
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0009020000-925741fc0b9ddc6d93e5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  239.127786 1.382218 13
  288.15674 1.120344 11
  306.167305 30.910249 308
  364.211849 1.932668 19
  373.20095 2.31856 23
  382.222414 100.000001 999
  382.295185 2.69723 26
  382.323017 1.014542 10
  440.24315 3.371459 33
  516.295579 37.515598 374
//