MassBank Record: MSBNK-MSSJ-MSJ01501
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
//
system version 2.2.8-SNAPSHOT