ACCESSION: MSBNK-MSSJ-MSJ01847
RECORD_TITLE: Amezinium; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0fb9-9300000000-072c65f207b0508b5448
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  30.2 3013 19
  43.1 4948 32
  51.2 27462 177
  53.2 16807 108
  54.2 49332 318
  56.2 1834 12
  63.2 2921 19
  65.3 13607 88
  66.3 4434 29
  67.3 5751 37
  68.2 5160 33
  77.2 155046 999
  78.2 4265 27
  79.2 13580 87
  80.2 1610 10
  82.2 2557 16
  89.1 6706 43
  90.2 2471 16
  91.2 26303 169
  93.2 32822 211
  95.2 7114 46
  102.2 2441 16
  103.1 2520 16
  104.2 24060 155
  106.2 14986 97
  107.2 6134 40
  108.0 2104 14
  112.1 3635 23
  115.2 4604 30
  116.1 12810 83
  118.1 2878 19
  119.2 14425 93
  120.1 2949 19
  126.2 3385 22
  128.2 1654 11
  130.3 7131 46
  131.1 15029 97
  132.2 12714 82
  142.2 1643 11
  143.4 1675 11
  145.1 2966 19
  159.1 4537 29
  186.1 21419 138
  202.0 6033 39
//