ACCESSION: MSBNK-LCSB-LU019403
RECORD_TITLE: 4-Methylphthalic anhydride; LC-ESI-QFT; MS2; CE: 45; 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 10503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10499
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1819318.59375
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$SPLASH: splash10-03di-1900000000-457db388d13c2b9688cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.9
  53.0386 C4H5+ 1 53.0386 0.58
  55.018 C3H3O+ 1 55.0178 2
  77.0383 C6H5+ 1 77.0386 -3.03
  79.0542 C6H7+ 1 79.0542 0.1
  81.0335 C5H5O+ 1 81.0335 -0.32
  91.0541 C7H7+ 1 91.0542 -1.1
  92.0256 C6H4O+ 1 92.0257 -0.97
  94.0414 C6H6O+ 1 94.0413 0.62
  95.0492 C6H7O+ 1 95.0491 0.33
  105.0335 C7H5O+ 1 105.0335 0.44
  107.0491 C7H7O+ 1 107.0491 -0.05
  120.0208 C7H4O2+ 1 120.0206 1.66
  133.0284 C8H5O2+ 1 133.0284 0.27
  135.0441 C8H7O2+ 1 135.0441 -0.02
  138.0312 C7H6O3+ 1 138.0311 0.11
  163.039 C9H7O3+ 1 163.039 -0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0231 2205.5 1
  53.0386 35236.1 29
  55.018 2141.1 1
  77.0383 10858 8
  79.0542 64984.6 53
  81.0335 5976.3 4
  91.0541 2191.4 1
  92.0256 12321 10
  94.0414 4090.9 3
  95.0492 116782.9 96
  105.0335 52000.1 43
  107.0491 13718.7 11
  120.0208 1844.9 1
  133.0284 373118.2 308
  135.0441 393939 326
  138.0312 11256.3 9
  163.039 1206909.8 999
//