ACCESSION: MSBNK-MSSJ-MSJ01785
RECORD_TITLE: Acetylpheneturide; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 20 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 20230328-2.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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.901 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 247.108808
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9100000000-5dc5cb23aa45f9d398ca
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.1 684628 999
  58.1 125540 183
  119.1 73893 108
  162.0 103070 150
  204.0 19295 28
//