ACCESSION: MSBNK-MSSJ-MSJ00252
RECORD_TITLE: Quinoclamine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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: 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 208.0160
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-6900000000-533382b6e7ddffe1df35
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0228 0.842 71
  77.0384 11.79 999
  89.0385 9.777 828
  101.0386 2.32 197
  102.0464 1.685 143
  105.0334 9.761 827
  116.0494 5.236 444
  126.0337 6.132 520
  128.0494 2.917 247
  144.0444 1.73 147
  154.0287 3.446 292
//