ACCESSION: MSBNK-MSSJ-MSJ00254
RECORD_TITLE: Quinoclamine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 80 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 208.0159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0w29-9000000000-5d9aba0a4b8563b38cd4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0228 0.865 148
  49.0072 0.304 52
  50.015 1.931 331
  51.0228 5.826 999
  61.0072 0.41 70
  62.015 1.377 236
  63.0228 5.311 911
  68.013 0.54 93
  74.0151 1.103 189
  75.0229 1.14 195
  77.0385 3.08 528
  89.0385 2.824 484
  98.015 1.332 228
  99.0104 1.104 189
  99.0226 0.819 140
  100.0181 1.93 331
//