ACCESSION: MSBNK-MSSJ-MSJ01846
RECORD_TITLE: Amezinium; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0fbc-9800000000-431fd5549fbfa4215fcf
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  30.3 1975 13
  42.2 2756 19
  43.2 4366 30
  51.3 2538 17
  53.1 6758 46
  54.2 25835 176
  56.3 2423 17
  57.1 2238 15
  65.2 8011 55
  67.1 1881 13
  68.2 3827 26
  69.2 2167 15
  71.4 1473 10
  77.2 146262 999
  78.3 3228 22
  79.2 27119 185
  80.2 1468 10
  82.3 5381 37
  85.2 3318 23
  89.0 1921 13
  91.2 54670 373
  92.1 2976 20
  93.2 57216 391
  95.2 22185 152
  97.2 3395 23
  103.2 1893 13
  104.2 31893 218
  105.2 9409 64
  106.2 37550 256
  107.3 12634 86
  108.3 6848 47
  110.1 2564 18
  111.2 1539 11
  112.2 6689 46
  115.1 1844 13
  116.2 13968 95
  117.1 4399 30
  118.2 11966 82
  119.1 15318 105
  120.3 2888 20
  124.1 1877 13
  126.3 5473 37
  128.2 3986 27
  129.2 2604 18
  130.2 15923 109
  131.2 12391 85
  132.2 21238 145
  133.3 2895 20
  134.2 2582 18
  142.3 2942 20
  143.1 4277 29
  144.2 3964 27
  145.3 2955 20
  146.4 2125 15
  158.2 2815 19
  159.2 11406 78
  160.2 2326 16
  170.2 23930 163
  172.1 1696 12
  186.2 69828 477
  187.2 3300 23
  202.1 36119 247
//