ACCESSION: MSBNK-MSSJ-MSJ00200
RECORD_TITLE: Pyraclonil; ESI-QTOF; MS; POSITIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-014r-0319000000-24965d33bce96eb3cf95
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  105.07 69.669 97
  107.0857 11.1093 15
  111.1171 13.0725 18
  113.964 16.0711 22
  119.0858 15.0085 21
  120.0934 14.7467 20
  121.1011 118.4985 165
  122.1048 12.0144 17
  122.9643 13.6739 19
  133.0651 23.1171 32
  137.0601 9.5835 13
  149.1329 13.4415 19
  151.0756 73.7785 103
  155.9748 10.4777 15
  161.06 106.0887 147
  162.0636 11.5058 16
  179.0704 157.3601 219
  180.0742 17.2931 24
  199.1699 21.6145 30
  205.1956 44.7961 62
  207.033 26.25 36
  211.097 14.1494 20
  223.0643 56.525 79
  227.1261 25.8959 36
  239.1624 43.373 60
  281.052 21.8048 30
  289.0971 19.0982 27
  309.2042 40.2664 56
  315.1115 718.7965 999
  316.1152 123.7448 172
  317.1095 226.0628 314
  318.1127 38.2073 53
  337.0937 536.0071 745
  338.0973 88.3018 123
  339.0916 164.759 229
  340.0946 27.4438 38
  371.1021 23.8349 33
  413.2667 69.6676 97
  445.1211 28.4929 40
  651.1989 45.0439 63
//