ACCESSION: MSBNK-MSSJ-MSJ00205
RECORD_TITLE: Pyraclonil; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-014i-5910000000-9574f9d18aae296a17d8
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  39.023 0.1037 14
  41.0386 0.0665 9
  42.0339 0.075 10
  48.9841 0.0541 7
  50.0152 0.0681 9
  51.023 0.2295 31
  52.0183 0.1217 17
  53.0387 0.0965 13
  54.0339 0.0778 11
  55.0544 0.2717 37
  63.0231 0.1974 27
  64.0184 0.1282 18
  65.0388 0.4506 62
  66.0341 0.1618 22
  67.0293 0.1257 17
  67.0543 0.0697 10
  72.9842 1.2886 176
  74.9999 0.1401 19
  76.0185 0.0727 10
  77.0388 1.5865 217
  78.0341 0.246 34
  78.0464 0.0992 14
  79.0294 0.1405 19
  79.0544 0.9083 124
  80.0497 0.2356 32
  81.0449 0.2885 39
  82.0654 0.0905 12
  87.9951 0.0799 11
  89.0388 0.1119 15
  90.0341 0.1971 27
  91.0545 1.2748 174
  92.0497 0.2861 39
  93.045 0.1869 26
  93.0573 0.1405 19
  94.0402 0.1394 19
  94.0653 0.1408 19
  96.9843 0.0936 13
  98.9999 1.7863 244
  99.9951 0.1286 18
  103.0545 0.4592 63
  104.0497 0.1774 24
  105.045 0.4863 67
  105.0701 0.4183 57
  106.0403 0.1653 23
  106.0528 0.0915 13
  106.0654 0.1924 26
  107.0607 0.1369 19
  113.0154 0.1088 15
  114.0109 0.1231 17
  115.0061 0.2138 29
  115.0295 0.1668 23
  116.0497 0.1281 18
  117.0451 0.2288 31
  117.0572 0.1375 19
  118.0406 0.0996 14
  118.0528 0.1602 22
  119.0356 0.1144 16
  119.0606 0.4519 62
  121.0513 0.13 18
  121.0763 0.3975 54
  122.0842 0.097 13
  123.092 0.1553 21
  123.9952 0.2044 28
  127.0061 0.1313 18
  128.014 0.4988 68
  130.0404 0.1098 15
  131.0606 0.1457 20
  132.056 0.1247 17
  133.0763 0.3896 53
  140.0016 0.111 15
  141.0218 0.5771 79
  142.0408 0.3104 42
  143.0482 0.1738 24
  144.0559 0.2459 34
  145.0513 0.1852 25
  155.0374 0.8078 111
  156.0462 0.4267 58
  157.053 0.1453 20
  169.0531 7.2995 999
  170.0487 0.2203 30
  171.0667 0.2079 28
  172.0626 0.1897 26
  179.0125 0.3931 54
  185.0825 0.2002 27
  187.0983 0.3781 52
  206.0486 0.4042 55
  212.0935 0.2125 29
  214.1094 0.4457 61
  221.0596 0.4797 66
  239.1048 0.2377 33
  248.0705 0.3617 50
//