ACCESSION: MSBNK-LCSB-LU122004
RECORD_TITLE: 2-Norbornene-5,6-dicarboxylic anhydride; LC-ESI-QFT; MS2; CE: 60; 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 9053
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9050
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3441874.75
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: splash10-0g4i-1900000000-044f60c7e0d68ac4c6c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.28
53.0386 C4H5+ 1 53.0386 0.55
55.0179 C3H3O+ 1 55.0178 0.81
65.0386 C5H5+ 1 65.0386 0.96
66.0465 C5H6+ 1 66.0464 1.95
67.0542 C5H7+ 1 67.0542 0.07
68.9972 C3HO2+ 1 68.9971 1.5
75.0229 C6H3+ 1 75.0229 -0.21
77.0386 C6H5+ 1 77.0386 -0.23
79.0543 C6H7+ 1 79.0542 0.39
81.0336 C5H5O+ 1 81.0335 1.09
81.0699 C6H9+ 1 81.0699 0.42
82.0414 C5H6O+ 1 82.0413 0.47
91.0543 C7H7+ 1 91.0542 0.75
92.0257 C6H4O+ 1 92.0257 0.37
94.0414 C6H6O+ 1 94.0413 0.56
95.0492 C6H7O+ 1 95.0491 0.67
105.0336 C7H5O+ 1 105.0335 1.36
107.0128 C6H3O2+ 1 107.0128 0.5
107.0492 C7H7O+ 1 107.0491 0.13
109.0649 C7H9O+ 1 109.0648 0.84
120.0207 C7H4O2+ 1 120.0206 1.02
121.0287 C7H5O2+ 1 121.0284 2.24
122.0363 C7H6O2+ 1 122.0362 0.38
123.0442 C7H7O2+ 1 123.0441 1.15
125.0233 C6H5O3+ 1 125.0233 0.09
125.0597 C7H9O2+ 1 125.0597 0.27
135.0441 C8H7O2+ 1 135.0441 0.23
137.0597 C8H9O2+ 1 137.0597 0.27
138.0313 C7H6O3+ 1 138.0311 1.35
139.0389 C7H7O3+ 1 139.039 -0.18
150.0312 C8H6O3+ 1 150.0311 0.55
165.0547 C9H9O3+ 1 165.0546 0.77
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0152 2734.2 2
53.0386 40166 36
55.0179 4488.8 4
65.0386 10283.7 9
66.0465 5920 5
67.0542 5015.5 4
68.9972 2158.4 1
75.0229 16174.3 14
77.0386 36657.8 33
79.0543 108028.5 97
81.0336 12711.2 11
81.0699 10463.6 9
82.0414 3877.3 3
91.0543 6070 5
92.0257 50657.3 45
94.0414 25186.1 22
95.0492 136734.9 123
105.0336 27025.2 24
107.0128 451907.1 407
107.0492 49257.2 44
109.0649 38858.9 35
120.0207 28035.8 25
121.0287 12743.4 11
122.0363 1108120.9 999
123.0442 5069.9 4
125.0233 29363.7 26
125.0597 32973.8 29
135.0441 82097.5 74
137.0597 7620.4 6
138.0313 5882.4 5
139.0389 10940.6 9
150.0312 578202 521
165.0547 639268.8 576
//
