ACCESSION: MSBNK-MSSJ-MSJ01794
RECORD_TITLE: Acetaminophen; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00ku-9000000000-45cf4fe690f75bfdfee6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  15.4 1616 53
  29.4 904 30
  33.0 582 19
  37.2 934 31
  38.3 1074 35
  39.3 30263 999
  40.2 553 18
  41.2 670 22
  43.2 23856 788
  44.1 418 14
  53.3 2139 71
  54.1 813 27
  55.2 630 21
  65.2 19368 639
  66.2 4080 135
  67.1 3112 103
  73.9 341 11
  77.2 531 18
  78.3 582 19
  80.2 8106 268
  82.2 418 14
  92.2 2310 76
  93.2 4347 143
  94.2 436 14
  109.1 1790 59
  110.3 2821 93
  152.0 1703 56
//