ACCESSION: MSBNK-MSSJ-MSJ01505
RECORD_TITLE: 2-Hydroxyethidium; ESI-QQ; MS2; [M]+, CID, CE 35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0udi-0039000000-676932055c98f724396d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  179.25 3412 91
  197.35 2134 57
  224 2612 69
  255.05 2429 64
  256.05 3268 86
  257.05 11650 310
  285.1 13238 352
  300 37616 999
  301.15 21477 571
  302.1 23064 613
  314 4323 115
//