ACCESSION: MSBNK-LCSB-LU019405
RECORD_TITLE: 4-Methylphthalic anhydride; 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 194
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8615
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8611
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Methylphthalic anhydride
CH$NAME: 5-methyl-2-benzofuran-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H6O3
CH$EXACT_MASS: 162.0317
CH$SMILES: CC1=CC2=C(C=C1)C(=O)OC2=O
CH$IUPAC: InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
CH$LINK: CAS
1938-61-0
CH$LINK: PUBCHEM
CID:88069
CH$LINK: INCHIKEY
ZOXBWJMCXHTKNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
79454
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.611 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 163.039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2041409.375
MS$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$SPLASH: splash10-0002-9400000000-95f109849d9ce2ecdf9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.79
51.0229 C4H3+ 1 51.0229 0.06
53.0386 C4H5+ 1 53.0386 0.72
55.0179 C3H3O+ 1 55.0178 0.34
63.0229 C5H3+ 1 63.0229 0.31
64.0308 C5H4+ 1 64.0308 0.72
67.0542 C5H7+ 1 67.0542 -1.05
68.997 C3HO2+ 1 68.9971 -1.41
77.0385 C6H5+ 1 77.0386 -0.36
79.0542 C6H7+ 1 79.0542 0.2
81.0335 C5H5O+ 1 81.0335 0.34
91.0543 C7H7+ 1 91.0542 0.58
92.0257 C6H4O+ 1 92.0257 0.27
94.0414 C6H6O+ 1 94.0413 0.95
95.0492 C6H7O+ 1 95.0491 0.33
105.0336 C7H5O+ 1 105.0335 1.02
107.0492 C7H7O+ 1 107.0491 0.8
120.0207 C7H4O2+ 1 120.0206 1.22
133.0285 C8H5O2+ 1 133.0284 0.39
135.0441 C8H7O2+ 1 135.0441 0.09
138.0312 C7H6O3+ 1 138.0311 0.56
163.039 C9H7O3+ 1 163.039 0.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0151 9204.9 11
51.0229 22220.9 27
53.0386 265082.5 328
55.0179 16409.2 20
63.0229 4347.7 5
64.0308 4105.7 5
67.0542 4476.5 5
68.997 1889.8 2
77.0385 97512.4 120
79.0542 130728.2 162
81.0335 27539.9 34
91.0543 12643.9 15
92.0257 335339.4 415
94.0414 27702.3 34
95.0492 806031.5 999
105.0336 209151.4 259
107.0492 18432.7 22
120.0207 12148.7 15
133.0285 193209.2 239
135.0441 226757.7 281
138.0312 55057.9 68
163.039 93108.9 115
//
