MassBank Record: MSBNK-MSSJ-MSJ00254
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
//