ACCESSION: MSBNK-EPA-ENTACT_AGILENT001530
RECORD_TITLE: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol; ESI-QTOF; MS2; CE: 20; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 210.123703197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9700000000-627142610a95c59d298f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  44.049476 4.163306 41
  79.041651 5.566689 55
  80.049476 12.343791 123
  84.080776 11.711724 117
  93.057301 99.999997 999
  93.091006 3.297586 32
  93.114816 1.777721 17
  106.065126 9.61536 96
  108.04439 4.258499 42
  109.052215 14.907104 148
  109.076025 1.716866 17
  119.072951 1.072068 10
  120.080776 5.099443 50
  121.052215 27.205979 271
  121.088601 3.851133 38
  122.06004 11.873002 118
  123.067865 8.650675 86
  130.065126 1.662156 16
  132.080776 2.897181 28
  136.07569 2.059643 20
  148.07569 5.20825 52
  149.083515 9.536782 95
  161.107325 1.756024 17
  180.125715 1.126078 11
//