ACCESSION: MSBNK-MSSJ-MSJ01777
RECORD_TITLE: Acetylpheneturide; LC-ESI-QQ; MS; ESI; POSITIVE
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 POSITIVE
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$SPLASH: splash10-0002-0190000000-3f93fa0c970b1680ad8a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  103.2 14734 16
  119.2 107052 114
  120.3 10632 11
  147.2 51271 55
  207.2 9850 10
  249.2 937202 999
  250.2 156623 167
  251.3 14369 15
  255.3 20413 22
  266.2 59302 63
  271.2 242631 259
  272.2 26174 28
  287.2 72257 77
  288.2 12437 13
  503.4 35619 38
  519.3 99573 106
  520.3 30900 33
//