MassBank Record: MSBNK-MSSJ-MSJ01500
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
//