ACCESSION: MSBNK-EPA-ENTACT_AGILENT001014
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

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$SPLASH: splash10-0udi-0009000000-a1a432c6a3961f75d43c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  124.076788 2.52613 25
  133.065888 10.221407 102
  304.155432 99.999998 999
  304.219649 1.390362 13
  305.160577 3.016161 30
  380.207861 25.209614 251
  438.228597 4.732782 47
  514.281026 6.401728 63
//