ACCESSION: MSBNK-EPA-ENTACT_AGILENT001013
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-005i-2920000000-7cacd1f2d13f031f06ad
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  41.038577 1.068772 10
  59.049141 16.722614 167
  67.054227 1.652834 16
  69.033491 2.188038 21
  79.054227 26.178643 261
  81.069877 31.808404 317
  91.054227 3.554323 35
  93.069877 24.266718 242
  107.085527 82.923493 828
  109.064791 6.367719 63
  109.101177 4.404581 44
  117.069877 32.498945 324
  126.09134 76.168075 760
  126.127726 1.058246 10
  127.075356 2.868205 28
  134.096426 7.753535 77
  135.080441 100.000002 999
  135.116827 1.559217 15
  144.101905 5.695521 56
  147.080441 2.885201 28
  152.10699 36.459456 364
  153.091006 3.139519 31
  162.09134 8.077776 80
  163.075356 2.63885 26
  179.106656 1.846381 18
  180.101905 86.163597 860
  180.150867 1.270515 12
  183.137956 1.163237 11
  187.075356 3.401569 33
  211.132871 3.276543 32
  232.166911 2.997313 29
  256.154335 2.192952 21
  260.161825 16.791613 167
  269.153606 6.591553 65
  270.148855 2.657773 26
  278.17239 76.549081 764
  278.232585 1.033721 10
  288.15674 7.475036 74
  306.167305 14.548633 145
  354.221626 2.469503 24
  382.222414 12.470798 124
  440.24315 2.510092 25
//