ACCESSION: MSBNK-MSSJ-MSJ00253
RECORD_TITLE: Quinoclamine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-004r-9100000000-52ec43d7105a975104c8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.015 0.9199 71
  51.0228 4.4528 342
  63.0228 4.3394 333
  68.013 0.6295 48
  75.0229 2.1487 165
  77.0384 13.0008 999
  89.0384 12.818 985
  99.0228 2.9541 227
  100.0181 3.3902 261
  126.0337 2.2775 175
//