ACCESSION: MSBNK-MSSJ-MSJ01798
RECORD_TITLE: Acetaminophen; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 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$NAME: Acetaminophen
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₈H₉NO₂
CH$EXACT_MASS: 151.063325
CH$SMILES: CC(=O)NC1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
CH$LINK: CAS 103-90-2
CH$LINK: CHEMSPIDER 1906
CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1983

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.203 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 150.056048
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-0a29ef275861d94ebbaf
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  26.2 287 18
  52.3 287 18
  69.0 287 18
  75.0 230 14
  78.0 566 35
  92.5 287 18
  107.0 16148 999
  108.1 816 50
  117.8 736 46
  131.8 282 17
  133.8 286 18
  134.4 286 18
  150.0 752 47
//