ACCESSION: MSBNK-MSSJ-MSJ01829
RECORD_TITLE: Amantadine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.176 min
AC$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$SPLASH: splash10-004l-9100000000-d7aa9093504b86df3e7f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  29.3 2564 25
  39.2 5745 57
  41.3 16650 164
  43.3 3061 30
  51.2 10690 106
  53.2 11564 114
  55.3 22975 227
  65.2 6102 60
  67.2 24674 244
  69.2 6943 69
  77.2 101153 999
  79.2 93447 923
  81.3 34426 340
  91.2 52973 523
  93.2 56730 560
  105.2 6316 62
  107.2 26369 260
  133.3 2864 28
  135.2 51441 508
  151.8 1791 18
//