ACCESSION: MSBNK-EPA-ENTACT_AGILENT000987
RECORD_TITLE: Nelivaptan; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Nelivaptan
CH$NAME: DTXSID7047358
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₃₂ClN₃O₈S
CH$EXACT_MASS: 629.1598634614
CH$SMILES: CN(C)C(=O)C1CC(O)CN1C1(C(=O)N(C2=CC=C(Cl)C=C12)S(=O)(=O)C1=CC=C(C=C1OC)OC)C1=CC=CC=C1OC
CH$IUPAC: InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
CH$LINK: CAS 439687-69-1
CH$LINK: INCHIKEY NJXZWIIMWNEOGJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9895468

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$FOCUSED_ION: PRECURSOR_M/Z 630.1671399131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0fk9-0170900000-fc44a7770863b4df177d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  151.075356 12.319427 123
  153.054621 3.965424 39
  201.021606 81.235006 811
  201.074407 2.75555 27
  201.099559 1.614331 16
  254.036718 2.684929 26
  270.031633 1.392517 13
  408.099225 1.843621 18
  472.061612 100.000002 999
  472.142449 3.955504 39
  472.175951 1.669652 16
  473.064237 2.703574 27
  630.16714 5.491511 54
//