MassBank Record: MSBNK-MSSJ-MSJ00200
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
//