ACCESSION: MSBNK-MSSJ-MSJ01792
RECORD_TITLE: Acetaminophen; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 152.070602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0296-9200000000-8f3e205c924a95bc0bea
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.2 6385 78
  42.1 1328 16
  43.2 30895 378
  55.2 1477 18
  65.2 81706 999
  67.2 4666 57
  80.2 3671 45
  81.2 922 11
  82.3 9300 114
  92.2 21158 259
  93.2 49949 611
  109.2 4636 57
  110.2 58603 717
  152.2 2338 29
//