MassBank Record: LU114255

Home Search Record Index Data Privacy Imprint

2H-3,1-Benzoxazine-2,4(1H)-dione; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU114255
RECORD_TITLE: 2H-3,1-Benzoxazine-2,4(1H)-dione; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1142
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3042
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3041

CH$NAME: 2H-3,1-Benzoxazine-2,4(1H)-dione
CH$NAME: Isatoic anhydride
CH$NAME: 1H-3,1-benzoxazine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H5NO3
CH$EXACT_MASS: 163.0269
CH$SMILES: O=C1NC2=C(C=CC=C2)C(=O)O1
CH$IUPAC: InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
CH$LINK: CAS 118-48-9
CH$LINK: PUBCHEM CID:8359
CH$LINK: INCHIKEY TXJUTRJFNRYTHH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8056

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 12.141 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 162.0197
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0197
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2951971.302734
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$SPLASH: splash10-014i-0900000000-5b2f78eabdaa78c90b50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0299 C7H4NO- 1 118.0298 0.11
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  118.0299 28453.3 999
//