ACCESSION: MSBNK-MSSJ-MSJ01500
RECORD_TITLE: 3,8-Diamino-6-phenylphenanthridine; ESI-QQ; MS2; [M+H]+, CID, CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-06rx-0920000000-7842770d423742d4d299
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  93.1 2614 170
  107.05 3159 207
  113.85 777 51
  118.1 1256 82
  127.1 5940 388
  128 4214 275
  130 2774 181
  139 8571 558
  140 5079 331
  141.45 916 59
  152.85 1215 79
  154.15 10797 702
  155.1 1532 99
  156 1564 102
  163.95 12528 815
  164.9 5779 376
  166.05 3952 258
  167.05 4061 263
  168.1 2327 153
  179 2026 133
  181.15 15351 999
  190.95 9071 591
  192 9588 623
  192.95 828 54
  207 13041 849
  209.25 1168 76
  213.3 1404 91
  214.35 1091 71
  240.95 2893 190
  250.9 1859 122
  252 1354 88
  265.95 1356 88
  266.85 1385 91
  267.8 2049 133
  268.85 1097 71
//