ACCESSION: MSBNK-EPA-ENTACT_AGILENT000058
RECORD_TITLE: SR58611; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a59-0900000000-873cd2c1e22d424cfaa7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.054227 9.668461 96
  103.054227 1.077312 10
  116.062052 2.436526 24
  117.069877 2.636925 26
  118.065126 4.941885 49
  119.072951 7.641561 76
  127.054227 2.194423 21
  128.062052 4.862141 48
  129.069877 49.581294 495
  131.049141 1.860129 18
  131.085527 84.337038 842
  131.130466 1.84134 18
  139.030904 1.498397 14
  141.069877 2.853736 28
  144.056966 2.175379 21
  145.064791 5.80858 58
  146.072616 8.302572 82
  147.080441 2.101989 20
  154.041316 19.9877 199
  157.064791 1.995768 19
  159.080441 99.999999 999
  159.12538 2.46864 24
  205.085921 12.960518 129
  233.117221 18.208791 181
//