ACCESSION: MSBNK-EPA-ENTACT_AGILENT000986
RECORD_TITLE: Nelivaptan; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0udi-0790000000-cc6becffada35093d1e5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.038577 2.042027 20
  94.041316 1.335373 13
  105.033491 2.159551 21
  107.049141 8.970259 89
  109.064791 10.600258 105
  122.036231 3.218274 32
  125.059706 3.529678 35
  137.059706 4.100967 40
  151.075843 1.66425 16
  153.054621 51.6307 515
  153.102239 1.491452 14
  201.021606 100 999
  201.07575 3.744975 37
  201.099559 2.191575 21
//