ACCESSION: MSBNK-MSSJ-MSJ01783
RECORD_TITLE: Acetylpheneturide; LC-ESI-QQ; MS; ESI; NEGATIVE
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 20230328-2.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$NAME: Acetylpheneturide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₁₆N₂O₃
CH$EXACT_MASS: 248.116085
CH$SMILES: CCC(C1=CC=CC=C1)C(=O)NC(=O)NC(=O)C
CH$IUPAC: InChI=1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)
CH$LINK: CAS 13402-08-9
CH$LINK: CHEMSPIDER 1922
CH$LINK: INCHIKEY GBPZSCQLDXUGNO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1999

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.901 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-0002-0090000000-837349f2d2dba144880e
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  162.1 88731 39
  204.2 32435 14
  205.1 63096 28
  247.1 2252866 999
  248.2 366044 162
  249.2 32580 14
  283.1 196805 87
  284.2 34350 15
  285.1 27469 12
  305.1 42180 19
  315.1 38119 17
  337.2 25170 11
//