ACCESSION: MSBNK-MSSJ-MSJ00206
RECORD_TITLE: Pyraclonil; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$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$SPLASH: splash10-00fr-9300000000-bcf2cb5d6cc8682dda8d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  39.023 25.78 67
  41.026 7.84 21
  41.0386 12.01 31
  42.0339 10.71 28
  46.9684 9.69 25
  48.9841 18.14 47
  50.0152 25.05 66
  51.0231 73.04 191
  52.0183 33.98 89
  53.0387 19.64 51
  54.0339 14.81 39
  55.0543 28.17 74
  62.0153 11.62 30
  63.0231 54.73 143
  64.0184 36.13 95
  65.0388 97.72 256
  66.0341 25.16 66
  66.0464 7 18
  67.0293 28.03 73
  67.0417 11.17 29
  67.0544 9.35 24
  72.9842 381.68 999
  74.9999 11.56 30
  75.0232 7.69 20
  76.0185 21.82 57
  77.0137 13.88 36
  77.0388 235.23 616
  78.0341 46.84 123
  78.0464 17.6 46
  79.0294 25.63 67
  79.0424 10.39 27
  79.0544 60.95 160
  80.0497 30.37 79
  81.045 24.82 65
  84.9842 25.6 67
  85.9795 12.25 32
  86.9998 8.58 22
  87.9951 11.96 31
  88.0185 14.92 39
  89.0389 19.53 51
  90.0342 31.23 82
  91.0294 13.08 34
  91.0545 165.56 433
  92.0375 11.38 30
  92.0497 37.57 98
  93.0451 22.56 59
  93.0574 16.25 43
  94.0402 11.42 30
  94.0528 8.48 22
  94.0653 15.2 40
  96.9842 24.55 64
  98.9999 137.6 360
  99.9952 21.4 56
  102.0341 11.53 30
  103.0294 13.56 35
  103.0545 30.26 79
  104.0496 19.31 51
  105.045 70.85 185
  105.07 17.47 46
  106.0404 14.02 37
  106.0653 16.28 43
  107.0608 9.29 24
  114.0108 11.97 31
  115.0061 20.89 55
  115.0295 24.4 64
  116.0373 12.61 33
  117.0451 18.24 48
  117.0571 10.75 28
  118.0405 10.5 27
  118.0528 18.45 48
  119.0607 46.22 121
  121.0763 33.39 87
  123.9952 31.36 82
  128.014 48.12 126
  129.045 14.82 39
  130.0404 14.55 38
  133.0761 12.61 33
  141.0218 20.62 54
  142.0404 28.01 73
  144.056 15.47 40
  155.0374 50.35 132
  169.0531 61.95 162
//