MassBank Record: MSBNK-MSSJ-MSJ01503
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
//
system version 2.2.8-SNAPSHOT