ACCESSION: MSBNK-EPA-ENTACT_AGILENT001531
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0a6u-9600000000-f736f8e77bdcbd2cac8e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.033826 1.6415 16
  44.049476 1.997753 19
  52.030752 2.73746 27
  53.038577 1.341425 13
  65.038577 1.034727 10
  66.046402 2.55944 25
  67.041651 2.842254 28
  77.038577 1.46501 14
  78.033826 4.247465 42
  79.041651 68.768986 687
  79.075356 1.729356 17
  80.049476 32.504433 324
  84.080776 7.606896 75
  92.049476 3.653239 36
  93.057301 99.999998 999
  93.091006 2.742733 27
  93.114816 1.549563 15
  106.065126 17.311736 172
  108.04439 67.479471 674
  108.080776 1.70911 17
  109.052215 24.603439 245
  110.06004 1.006633 10
  117.057301 1.947635 19
  118.065126 2.455046 24
  120.080776 3.992101 39
  121.052215 4.460864 44
  122.06004 26.697098 266
  130.065126 3.107626 31
  136.07569 2.165464 21
  148.07569 4.705769 47
//