ACCESSION: MSBNK-MSSJ-MSJ01848
RECORD_TITLE: Amezinium; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0ufr-9100000000-a0fd0aafed5be6ace6b4
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  28.2 1843 16
  39.3 2805 25
  40.2 5357 47
  41.3 4903 43
  43.3 2888 25
  44.3 1479 13
  49.1 1141 10
  50.2 4952 44
  51.2 54660 482
  53.2 12838 113
  54.2 38501 340
  63.2 1210 11
  65.3 19787 175
  66.2 10609 94
  67.3 2411 21
  68.2 1387 12
  77.2 113208 999
  78.3 6680 59
  79.3 3067 27
  82.8 1228 11
  89.2 5943 52
  90.3 2017 18
  91.2 26879 237
  92.4 1735 15
  93.2 24748 218
  95.2 5150 45
  101.4 1173 10
  102.2 1361 12
  103.2 1787 16
  104.2 20532 181
  105.1 2886 25
  106.2 5372 47
  108.3 1475 13
  114.0 2691 24
  115.2 2107 19
  117.2 2008 18
  118.2 2123 19
  119.1 6620 58
  130.2 2439 22
  131.2 4317 38
  132.2 8608 76
  144.3 1252 11
  159.3 2304 20
  185.0 1191 11
  186.3 3845 34
//