ACCESSION: MSBNK-LCSB-LU032755
RECORD_TITLE: Mefenamic acid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 327
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5490
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5489
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Mefenamic acid
CH$NAME: 2-(2,3-dimethylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H15NO2
CH$EXACT_MASS: 241.1103
CH$SMILES: CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1
CH$IUPAC: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
CH$LINK: CAS
61-68-7
CH$LINK: CHEBI
6717
CH$LINK: KEGG
C02168
CH$LINK: PUBCHEM
CID:4044
CH$LINK: INCHIKEY
HYYBABOKPJLUIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3904
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.431 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 240.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 240.103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22320988.92969
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000y-0900000000-39e4c293d7bbbc0985f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0396 C5H5- 1 65.0397 -0.92
66.035 C4H4N- 1 66.0349 0.75
91.0429 C6H5N- 1 91.0427 1.33
92.0506 C6H6N- 1 92.0506 0.24
93.0711 C7H9- 1 93.071 1.72
116.0504 C8H6N- 1 116.0506 -1.45
118.0663 C8H8N- 1 118.0662 0.84
120.0456 C7H6NO- 1 120.0455 0.71
120.0818 C8H10N- 1 120.0819 -0.19
129.071 C10H9- 1 129.071 0.39
130.0662 C9H8N- 1 130.0662 0.2
143.0741 C10H9N- 1 143.074 0.56
144.0819 C10H10N- 1 144.0819 -0.06
154.0662 C11H8N- 1 154.0662 -0.09
166.0662 C12H8N- 1 166.0662 -0.09
175.0638 C10H9NO2- 1 175.0639 -0.26
179.0742 C13H9N- 1 179.074 0.99
179.0867 C14H11- 1 179.0866 0.29
180.0819 C13H10N- 1 180.0819 0.32
181.0893 C13H11N- 1 181.0897 -2.02
192.082 C14H10N- 1 192.0819 0.48
193.0895 C14H11N- 1 193.0897 -0.77
194.0975 C14H12N- 1 194.0975 0.04
196.1132 C14H14N- 1 196.1132 -0.01
211.0641 C13H9NO2- 1 211.0639 0.84
225.0793 C14H11NO2- 1 225.0795 -0.91
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0396 13860.9 19
66.035 8078.8 11
91.0429 4251.6 5
92.0506 228191.8 320
93.0711 7873.3 11
116.0504 15454.4 21
118.0663 33265.4 46
120.0456 7389.6 10
120.0818 79198.3 111
129.071 4439.3 6
130.0662 7496.6 10
143.0741 6436.2 9
144.0819 31847.1 44
154.0662 5546.8 7
166.0662 10286.2 14
175.0638 9606.8 13
179.0742 74775.6 105
179.0867 269629.7 378
180.0819 711202.1 999
181.0893 4982.1 6
192.082 639825.1 898
193.0895 19783.3 27
194.0975 449863.2 631
196.1132 666501 936
211.0641 24751.7 34
225.0793 8690.8 12
//
