ACCESSION: MSBNK-MSSJ-MSJ01830
RECORD_TITLE: Amantadine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
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$NAME: Amantadine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₇N
CH$EXACT_MASS: 151.136095
CH$SMILES: C1C2CC3CC1CC(C2)(C3)N
CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
CH$LINK: CAS 768-94-5
CH$LINK: CHEMSPIDER 2045
CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2130

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$CHROMATOGRAPHY: RETENTION_TIME 6.176 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 152.143372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9000000000-f7b2221b1d5a071676b1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  27.3 2170 20
  29.3 7914 72
  39.3 11956 109
  41.2 29440 269
  51.2 20425 187
  52.2 1179 11
  53.2 10507 96
  55.1 9571 88
  65.2 14045 129
  66.3 1156 11
  67.3 16760 153
  77.2 109184 999
  79.2 46287 424
  81.3 13009 119
  91.2 29764 272
  93.2 17439 160
  105.2 2974 27
  107.2 5424 50
  135.1 7928 73
  150.9 1325 12
  152.4 1257 12
//