ACCESSION: MSBNK-MSSJ-MSJ00202
RECORD_TITLE: Pyraclonil; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.03.06
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: 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: 314.1047
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 315.1119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0149000000-cd58086a385aff90389d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  144.0559 0.846 10
  169.0529 10.245 124
  240.1123 2.162 26
  241.12 6.787 82
  250.0859 4.647 56
  275.0812 1.695 21
  276.0889 12.411 150
  279.1357 5.014 61
  280.1435 2.499 30
  288.1015 2.974 36
  315.1114 82.58 999
//