ACCESSION: MSBNK-Athens_Univ-AU112601
RECORD_TITLE: Paracetamol; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.4 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1126
CH$NAME: Paracetamol
CH$NAME: N-(4-hydroxyphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9NO2
CH$EXACT_MASS: 151.0633
CH$SMILES: C/C(=N\c1ccc(cc1)O)/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$LINK: KEGG
C06804
CH$LINK: PUBCHEM
CID:1983
CH$LINK: INCHIKEY
RZVAJINKPMORJF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1906
CH$LINK: COMPTOX
DTXSID2020006
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 152.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0w29-1900000000-38d21a339e82f461beac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0489 C3H7O+ 1 59.0491 -4.93
65.0389 C5H5+ 1 65.0386 4.51
66.0427 H6N2O2+ 1 66.0424 5.62
67.055 C5H7+ 1 67.0542 10.94
70.0659 C4H8N+ 1 70.0651 10.62
73.0762 C3H9N2+ 1 73.076 2.81
82.0658 C5H8N+ 1 82.0651 8.7
92.0498 C6H6N+ 1 92.0495 2.98
93.0355 C6H5O+ 1 93.0335 21.59
93.0569 C6H7N+ 1 93.0573 -4.52
109.0523 C6H7NO+ 1 109.0522 1.14
110.0622 C6H8NO+ 1 110.06 19.53
111.0452 C6H7O2+ 1 111.0441 10.66
111.0647 C6H9NO+ 1 111.0679 -28.68
112.0476 C6H8O2+ 1 112.0519 -37.94
121.0408 C6H5N2O+ 1 121.0396 9.67
134.0611 C8H8NO+ 1 134.06 7.9
136.0762 C8H10NO+ 1 136.0757 3.89
152.0716 C8H10NO2+ 1 152.0706 6.41
154.0781 C7H10N2O2+ 1 154.0737 28.63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
59.0489 3228 49
65.0389 8696 133
66.0427 564 8
67.055 1004 15
70.0659 432 6
73.0762 592 9
82.0658 2092 32
92.0498 4836 74
93.0355 832 12
93.0569 560 8
109.0523 448 6
110.0622 30696 470
111.0452 8516 130
111.0647 3400 52
112.0476 464 7
121.0408 804 12
134.0611 4480 68
136.0762 368 5
152.0716 65236 999
154.0781 464 7
//
