ACCESSION: MSBNK-MSSJ-MSJ01504
RECORD_TITLE: 2-Hydroxyethidium; ESI-QQ; MS2; [M]+, CID, CE 45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0zfr-0197000000-9d527e883b8fed7bda91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  179.15 6496 140
  196.9 2542 55
  205.95 2599 56
  207.1 5433 117
  240 7030 151
  255.05 21383 461
  256.1 6279 135
  257.15 5552 120
  285.1 8722 188
  300.1 46421 999
  302.2 3149 68
//