ACCESSION: MSBNK-LCSB-LU122003
RECORD_TITLE: 2-Norbornene-5,6-dicarboxylic 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 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 9064
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9061
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3257626.25
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-0900000000-4fa72e441d03cb1ee24e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.48
55.0178 C3H3O+ 1 55.0178 -0.43
65.0386 C5H5+ 1 65.0386 -0.1
67.0541 C5H7+ 1 67.0542 -1.4
75.0228 C6H3+ 1 75.0229 -1.13
77.0385 C6H5+ 1 77.0386 -1.22
79.0542 C6H7+ 1 79.0542 -0.28
81.0334 C5H5O+ 1 81.0335 -1.17
81.0699 C6H9+ 1 81.0699 -0.05
82.0413 C5H6O+ 1 82.0413 -0.46
91.0543 C7H7+ 1 91.0542 0.75
92.0258 C6H4O+ 1 92.0257 0.95
94.0413 C6H6O+ 1 94.0413 0.32
95.0491 C6H7O+ 1 95.0491 -0.21
105.0336 C7H5O+ 1 105.0335 0.64
107.0127 C6H3O2+ 1 107.0128 -0.28
107.0492 C7H7O+ 1 107.0491 0.21
109.0648 C7H9O+ 1 109.0648 0.22
120.0208 C7H4O2+ 1 120.0206 1.46
121.0283 C7H5O2+ 1 121.0284 -0.53
122.0362 C7H6O2+ 1 122.0362 0.06
123.044 C7H7O2+ 1 123.0441 -0.53
125.0234 C6H5O3+ 1 125.0233 0.46
125.0597 C7H9O2+ 1 125.0597 0.15
135.044 C8H7O2+ 1 135.0441 -0.11
137.06 C8H9O2+ 1 137.0597 1.83
150.0312 C8H6O3+ 1 150.0311 0.14
165.0547 C9H9O3+ 1 165.0546 0.21
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0386 14713 6
55.0178 3951.4 1
65.0386 3525.3 1
67.0541 2803 1
75.0228 2871 1
77.0385 16220.8 7
79.0542 102850.5 44
81.0334 10185.6 4
81.0699 13336.9 5
82.0413 2752.9 1
91.0543 6185.2 2
92.0258 14348.3 6
94.0413 9799.2 4
95.0491 49626.5 21
105.0336 26991.2 11
107.0127 58551 25
107.0492 74923.7 32
109.0648 46383.6 20
120.0208 6164.4 2
121.0283 4499.9 1
122.0362 337913.4 147
123.044 8792 3
125.0234 4610.7 2
125.0597 37192.1 16
135.044 77410.1 33
137.06 19989.4 8
150.0312 560092.1 244
165.0547 2290317.2 999
//
