ACCESSION: MSBNK-MSSJ-MSJ00788
RECORD_TITLE: Tralopyril; ESI-QTOF; MS2; NEGATIVE; [M-H]-; 81Br-isotopolog ion; CID;40 V
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.
COMMENT: Precursor ion, [M-H]- = m/z 349, is a 81Br-isotopolog ion.

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 348.91834
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000t-7109000000-0660cc131ea97982a25e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.9176 1.28629 140
  80.9155 6.02171 656
  130.9973 1.27023 138
  267.9998 0.39649 43
  348.9154 9.16659 999
//