ACCESSION: MSBNK-MSSJ-MSJ00203
RECORD_TITLE: Pyraclonil; ESI-QTOF; MS2; POSITIVE; [M+H]+; 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: 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$FOCUSED_ION: PRECURSOR_M/Z 315.1119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0890000000-266630874b7e9d8d509d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  144.056 0.8439 25
  169.0528 33.9931 999
  170.0484 1.023 30
  214.1093 2.3038 68
  239.1049 1.4365 42
  240.1124 2.1478 63
  241.1201 15.5052 456
  248.0703 2.1907 64
  250.0862 2.5821 76
  252.1249 1.5315 45
  275.0815 3.4122 100
  276.0892 2.5187 74
  279.136 3.2037 94
  284.0706 1.2543 37
  315.1127 3.3403 98
//