MassBank Record: MSBNK-MSSJ-MSJ00203
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
//