ACCESSION: MSBNK-MSSJ-MSJ01503
RECORD_TITLE: 3,8-Diamino-6-phenylphenanthridine; ESI-QQ; MS2; [M+H]+, CID, CE 15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0r0d-1980000000-85217d16eef26ea00306
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.4 208 98
  63.7 219 98
  83.1 208 98
  91.15 199 98
  95.2 418 196
  110.7 208 98
  113.3 208 98
  120.7 208 98
  131.15 199 98
  139.4 418 196
  142.2 208 98
  153 208 98
  158.6 208 98
  162.85 2071 940
  181.1 582 255
  186.7 1311 588
  189.9 811 372
  190.7 1294 588
  191.9 405 176
  197.2 208 98
  203.7 1314 588
  208.2 2200 999
  212.95 243 118
  222.2 522 235
  222.9 208 98
  226.3 418 196
  227.8 208 98
  238.8 208 98
  241.3 208 98
  245.1 1132 509
  251.3 522 235
  254.2 413 176
  269.1 534 235
//