ACCESSION: MSBNK-EPA-ENTACT_AGILENT001534
RECORD_TITLE: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol
CH$NAME: DTXSID8020880
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₅N₃O₂
CH$EXACT_MASS: 209.1164267453
CH$SMILES: CN(CCCC(O)C1C=NC=CC=1)N=O
CH$IUPAC: InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3
CH$LINK: CAS 76014-81-8
CH$LINK: INCHIKEY OGRXKBUCZFFSTL-UHFFFAOYSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 208.1091502936
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-054o-9000000000-6bc3ecc3cf4c2ff42329
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.022347 1.153669 11
  41.014522 100.000001 999
  41.039674 1.760938 17
  41.998537 1.425504 14
  43.006362 2.868247 28
  51.024024 5.853301 58
  59.025086 85.772998 856
  59.050238 1.526084 15
  65.003288 1.318734 13
  78.034923 61.420471 613
  78.067285 1.275305 12
//