ACCESSION: MSBNK-MSSJ-MSJ00255
RECORD_TITLE: Quinoclamine; ESI-QTOF; MS2; POSITIVE; [M+H]+; 37Cl-isotopolog ion; CID; 30 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 210.0130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08mi-0920000000-c7032fec035f3a67f493
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0385 0.976 157
  89.0386 0.619 99
  101.0385 0.309 50
  102.0463 0.373 60
  105.0334 5.302 851
  116.0494 0.955 153
  126.0337 0.374 60
  128.0494 2.115 340
  139.0122 1.636 263
  144.0443 1.613 259
  154.0286 1.475 237
  172.0392 3.435 552
  182.0181 1.102 177
  183.0022 0.496 80
  210.0132 6.221 999
//