ACCESSION: MSBNK-MSSJ-MSJ01506
RECORD_TITLE: 2-Hydroxyethidium; 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$NAME: 2-Hydroxyethidium
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₀N₃O⁺
CH$EXACT_MASS: 330.16009
CH$SMILES: CC[n+]1c2cc(c(cc2c3ccc(cc3c1c4ccccc4)N)O)N
CH$IUPAC: InChI=1S/C21H19N3O/c1-2-24-19-12-18(23)20(25)11-16(19)15-9-8-14(22)10-17(15)21(24)13-6-4-3-5-7-13/h3-12,23,25H,2,22H2,1H3/p+1
CH$LINK: CAS 854670-32-9
CH$LINK: CHEMSPIDER 26001664
CH$LINK: INCHIKEY QZGDUYKVUMMZQQ-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:71414207

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$FOCUSED_ION: PRECURSOR_M/Z 330.16009
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0039000000-a242feef1a95a91dab97
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  196.95 2205 51
  224.15 2784 64
  256 2286 53
  257.15 5629 130
  285.05 12982 300
  301.1 43242 999
  302.1 22233 513
  314.05 2338 54
//