ACCESSION: MSBNK-MSSJ-MSJ01793
RECORD_TITLE: Acetaminophen; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-014l-9000000000-67db40649a76fa35eb84
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  15.4 835 15
  37.2 582 10
  38.0 744 13
  39.2 19095 333
  41.4 1022 18
  43.2 25111 438
  55.2 1322 23
  65.2 57251 999
  66.2 923 16
  67.3 3374 59
  80.2 4766 83
  81.2 2350 41
  82.3 1404 24
  83.3 835 15
  91.2 835 15
  92.3 4397 77
  93.2 14759 258
  109.2 5259 92
  110.1 7513 131
  152.3 964 17
//