ACCESSION: MSBNK-MSSJ-MSJ01845
RECORD_TITLE: Amezinium; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 V; [M]+
DATE: 2023.03.28
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230328-3.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Amezinium
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₁₂N₃O⁺
CH$EXACT_MASS: 202.097477
CH$SMILES: COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1
CH$LINK: CAS 41658-78-0
CH$LINK: CHEMSPIDER 64938
CH$LINK: INCHIKEY VXROHTDSRBRJLN-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:71927

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.434 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 202.097477
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-1590000000-80dfa7a68681b16a1c55
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.2 26374 45
  79.3 8504 15
  91.2 34694 59
  93.2 16384 28
  95.2 16211 28
  104.2 23921 41
  106.2 47667 82
  107.2 16359 28
  108.2 26686 46
  112.2 10644 18
  116.2 7116 12
  118.2 10177 17
  130.2 10729 18
  132.2 12902 22
  143.2 6644 11
  145.2 5910 10
  159.2 21209 36
  170.2 47750 82
  185.2 6065 10
  186.2 67153 115
  187.1 6478 11
  202.2 583824 999
//