ACCESSION: MSBNK-EPA-ENTACT_AGILENT000059
RECORD_TITLE: SR58611; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SR58611
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₆ClNO₄
CH$EXACT_MASS: 403.155036036
CH$SMILES: CCOC(=O)COC1C=CC2CCC(CC=2C=1)NCC(O)C1C=CC=C(Cl)C=1
CH$IUPAC: InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3
CH$LINK: CAS 929601-09-2
CH$LINK: INCHIKEY RDJQCOBTKKAQAH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21935081

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$FOCUSED_ION: PRECURSOR_M/Z 404.1623124877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0f89-0292300000-baa5c1f396c249f3d962
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  131.085527 2.330782 23
  154.041803 14.564612 145
  157.064791 1.230705 12
  159.080441 14.891611 148
  172.051881 1.215796 12
  205.085921 1.672355 16
  233.117221 100.000003 999
  233.174736 3.60158 35
  233.198545 1.779474 17
  386.151748 34.84768 348
  404.162312 38.506621 384
//