ACCESSION: MSBNK-EPA-ENTACT_AGILENT001015
RECORD_TITLE: Candoxatril; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-0029000000-e880e40a4fc63e95e084
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.049141 1.05678 10
  107.085527 1.548475 15
  126.09134 1.699655 16
  127.075356 1.052474 10
  135.080441 3.27755 32
  153.091006 1.057319 10
  180.101905 6.827161 68
  211.132871 5.851596 58
  239.127786 3.539016 35
  256.154335 1.078547 10
  260.161825 3.633282 36
  269.153606 3.671716 36
  278.17239 8.151672 81
  288.15674 9.747876 97
  297.148521 1.374431 13
  306.167305 99.999997 999
  306.234202 2.269779 22
  306.263885 1.016063 10
  354.221626 1.311338 13
  364.211849 7.835234 78
  373.20095 3.289914 32
  382.222414 43.533428 434
  440.24315 4.260859 42
//