ACCESSION: MSBNK-MSSJ-MSJ01501
RECORD_TITLE: 3,8-Diamino-6-phenylphenanthridine; ESI-QQ; MS2; [M+H]+, CID, CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-053u-0930000000-54cea9c6f6689924f60d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  117.9 2168 59
  127.1 2114 57
  139 3271 88
  153.95 8209 221
  154.8 2307 62
  155.9 2135 57
  164.1 3911 105
  164.85 3289 89
  166.05 5299 143
  167 7328 197
  181.05 37114 999
  182.1 7348 198
  191.1 19670 529
  192.2 9520 256
  207.05 13698 369
  208.05 21077 568
  209.15 2439 66
  241.2 3237 87
  267.85 2385 64
  269.1 5248 142
//