ACCESSION: MSBNK-MSSJ-MSJ00263
RECORD_TITLE: Quinoclamine; ESI-QTOF; MS2; NEGATIVE; [M-H]-; 37Cl-isotopolog ion; CID; 20 V
DATE: 2020.03.18
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: Precursor ion, [M-H]-, is a 37Cl-isotopolog ion.
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$NAME: Quinoclamine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₆ClNO₂
CH$EXACT_MASS: 207.0087
CH$SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)N
CH$IUPAC: InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
CH$LINK: CAS 2797-51-5
CH$LINK: CHEMSPIDER 16770
CH$LINK: INCHIKEY OBLNWSCLAYSJJR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17748

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 207.9979
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0190000000-6c36e8dd3db05628588a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  36.9661 1.152 45
  170.0241 2.83 112
  207.9975 25.341 999
//