MassBank Record: MSBNK-MSSJ-MSJ00784
ACCESSION: MSBNK-MSSJ-MSJ00784
RECORD_TITLE: Tralopyril; ESI-QTOF; MS; NEGATIVE
DATE: 2021.11.16
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 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Tralopyril
CH$COMPOUND_CLASS: pyrroles
CH$FORMULA: C12H5BrClF3N2
CH$EXACT_MASS: 347.92767
CH$SMILES: C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl
CH$IUPAC: InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
CH$LINK: CAS
122454-29-9
CH$LINK: CHEBI
141497
CH$LINK: CHEMSPIDER
159609
CH$LINK: INCHIKEY
XNFIRYXKTXAHAC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:183559
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-0002-0009000000-4338f525ed183aaf90ab
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
346.9205 271.913 671
347.9244 16.078 40
348.9178 404.655 999
349.9222 22.73 56
350.9165 50.906 126
//
system version 2.2.8-SNAPSHOT