ACCESSION: MSBNK-MSSJ-MSJ01502
RECORD_TITLE: 3,8-Diamino-6-phenylphenanthridine; ESI-QQ; MS2; [M+H]+, CID, CE 35 V
DATE: 2022.07.06
AUTHORS: Kaori Shintani, Department of Forensic Medicine, Graduate School of Medical Science, Kyoto Prefectural University of Medicine, 465 Kajii-cho, Kamigyo-ku, Kyoto 602-8566, Japan.
LICENSE: CC BY
COPYRIGHT: Kaori Shintani, Department of Forensic Medicine, Graduate School of Medical Science, Kyoto Prefectural University of Medicine, 465 Kajii-cho, Kamigyo-ku, Kyoto 602-8566, Japan.
COMMENT: Sample was analyzed by direct infusion method.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: 3,8-Diamino-6-phenylphenanthridine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₁₅N₃
CH$EXACT_MASS: 285.12659
CH$SMILES: c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4n2)N)N
CH$IUPAC: InChI=1S/C19H15N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,20-21H2
CH$LINK: CAS 52009-64-0
CH$LINK: CHEMSPIDER 93938
CH$LINK: INCHIKEY CPNAVTYCORRLMH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:104052

AC$INSTRUMENT: LCMS-8045 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 286.13386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a5c-0960000000-6185b18e391652b49dc9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  153.7 2973 68
  156.3 2380 55
  166.2 5321 122
  167.05 5790 133
  181.05 30482 700
  182.1 4045 93
  190.9 13828 318
  192.05 11104 255
  208.1 43494 999
  209.25 3596 83
  269.1 7353 169
//