ACCESSION: MSBNK-LCSB-LU122002
RECORD_TITLE: 2-Norbornene-5,6-dicarboxylic anhydride; LC-ESI-QFT; MS2; CE: 30; 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 1220
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9065
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Norbornene-5,6-dicarboxylic anhydride
CH$NAME: 5-Norbornene-2,3-dicarboxylic anhydride
CH$NAME: 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.0473
CH$SMILES: O=C1OC(=O)C2C3CC(C=C3)C12
CH$IUPAC: InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2
CH$LINK: CAS
826-62-0
CH$LINK: PUBCHEM
CID:13223
CH$LINK: INCHIKEY
KNDQHSIWLOJIGP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12668
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.413 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 165.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3129963.75
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-d489d8f1197e938009a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.38
95.049 C6H7O+ 1 95.0491 -1.17
105.0335 C7H5O+ 1 105.0335 -0.16
107.0128 C6H3O2+ 1 107.0128 0.43
107.0491 C7H7O+ 1 107.0491 -0.36
109.0646 C7H9O+ 1 109.0648 -1.32
122.0362 C7H6O2+ 1 122.0362 0.13
125.0596 C7H9O2+ 1 125.0597 -0.65
135.0441 C8H7O2+ 1 135.0441 0.01
137.0601 C8H9O2+ 1 137.0597 2.72
150.0311 C8H6O3+ 1 150.0311 -0.06
165.0546 C9H9O3+ 1 165.0546 -0.06
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
79.0542 33054.1 8
95.049 5875.2 1
105.0335 6470.5 1
107.0128 7465.9 1
107.0491 38831.2 9
109.0646 17556.1 4
122.0362 27544.9 6
125.0596 9157.2 2
135.0441 19788.7 4
137.0601 11321.7 2
150.0311 140501.3 34
165.0546 4119704 999
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