ACCESSION: MSBNK-EPA-ENTACT_AGILENT000985
RECORD_TITLE: Nelivaptan; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0089-0000509000-86ee4b306590b3a4b147
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  151.075356 2.047991 20
  201.021606 9.009425 90
  472.061612 56.461275 564
  472.142937 1.94492 19
  473.065414 1.419934 14
  630.16714 99.999998 999
//