ACCESSION: MSBNK-MSSJ-MSJ00207
RECORD_TITLE: Pyraclonil; ESI-QTOF; MS2; POSITIVE; [M+H]+; 37Cl-isotopolog ion; CID; 30 V
DATE: 2019.11.29
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: Precursor ion, [M-H]-, is a 37Cl-isotopolog ion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Pyraclonil
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₅ClN₆
CH$EXACT_MASS: 314.1046
CH$SMILES: CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N
CH$IUPAC: InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3
CH$LINK: CAS 158353-15-2
CH$LINK: CHEMSPIDER 9738756
CH$LINK: INCHIKEY IHHMUBRVTJMLQO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11563984

AC$INSTRUMENT: X500R QTOF (AB Sciex Pte. Ltd, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 317.1276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0890000000-7c2b22c4e364fd7a9478
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  144.056 0.30107 27
  170.0431 0.21348 19
  170.056 0.32287 29
  171.0501 11.28711 999
  172.0455 0.37708 33
  214.1093 0.79954 71
  239.1049 0.50714 45
  240.1124 0.76303 68
  241.1201 5.19784 460
  250.0674 0.72792 64
  252.0833 0.80101 71
  252.1246 0.53216 47
  277.0787 1.24918 111
  278.0863 0.94131 83
  279.136 1.09089 97
  286.0676 0.44535 39
  317.1097 1.26298 112
//