ACCESSION: MSBNK-MSSJ-MSJ01508
RECORD_TITLE: Ethidium; ESI-QQ; MS2; [M]+, CID, CE 30 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$NAME: Ethidium
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₀N₃⁺
CH$EXACT_MASS: 314.16516
CH$SMILES: CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
CH$IUPAC: InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
CH$LINK: CAS 3546-21-2
CH$LINK: CHEMSPIDER 3498
CH$LINK: INCHIKEY QTANTQQOYSUMLC-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:3624

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 314.16516
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0019-0090000000-f8bc3eea88ccd3821678
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  181.1 6483 70
  208.1 21812 235
  269 18164 195
  284 88839 954
  285.05 67101 721
  286.05 93005 999
  298.2 5310 57
//