ACCESSION: MSBNK-LCSB-LU122006
RECORD_TITLE: 2-Norbornene-5,6-dicarboxylic anhydride; LC-ESI-QFT; MS2; CE: 90; 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 9041
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9038
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3206190.625
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: splash10-0a4i-2900000000-22e2b43ec509e13911d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.9
51.0229 C4H3+ 1 51.0229 -1.19
53.0021 C3HO+ 1 53.0022 -1.17
53.0386 C4H5+ 1 53.0386 0.4
55.0178 C3H3O+ 1 55.0178 -0.09
63.0229 C5H3+ 1 63.0229 -1.04
64.0307 C5H4+ 1 64.0308 -0.41
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.25
67.0542 C5H7+ 1 67.0542 -0.72
68.997 C3HO2+ 1 68.9971 -1.27
75.0229 C6H3+ 1 75.0229 -0.42
77.0385 C6H5+ 1 77.0386 -0.52
78.0463 C6H6+ 1 78.0464 -1.82
79.0178 C5H3O+ 1 79.0178 0.11
79.0542 C6H7+ 1 79.0542 -0.28
81.0334 C5H5O+ 1 81.0335 -0.8
81.0698 C6H9+ 1 81.0699 -0.34
91.0542 C7H7+ 1 91.0542 -0.33
92.0257 C6H4O+ 1 92.0257 -0.05
94.0413 C6H6O+ 1 94.0413 0
95.0492 C6H7O+ 1 95.0491 0.11
105.0336 C7H5O+ 1 105.0335 1.15
107.0127 C6H3O2+ 1 107.0128 -0.14
109.0285 C6H5O2+ 1 109.0284 0.71
109.0648 C7H9O+ 1 109.0648 0.22
119.0129 C7H3O2+ 1 119.0128 1.51
120.0206 C7H4O2+ 1 120.0206 -0.25
121.0283 C7H5O2+ 1 121.0284 -0.53
122.0362 C7H6O2+ 1 122.0362 -0.06
125.0233 C6H5O3+ 1 125.0233 -0.09
135.0439 C8H7O2+ 1 135.0441 -0.78
138.0312 C7H6O3+ 1 138.0311 0.24
139.0389 C7H7O3+ 1 139.039 -0.29
150.0312 C8H6O3+ 1 150.0311 0.14
165.0548 C9H9O3+ 1 165.0546 1.32
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0152 7581.3 3
51.0229 14842.9 7
53.0021 13222.4 6
53.0386 55327.9 26
55.0178 46708 22
63.0229 14036.8 6
64.0307 14046.2 6
65.0386 38418.3 18
66.0464 32394.4 15
67.0542 4148.3 1
68.997 10513.7 5
75.0229 65855 31
77.0385 62242.8 29
78.0463 2634.9 1
79.0178 81677.9 39
79.0542 29499.8 14
81.0334 14169 6
81.0698 4480.2 2
91.0542 4430.2 2
92.0257 182955.3 87
94.0413 22449.9 10
95.0492 157829.8 75
105.0336 5697.4 2
107.0127 2090847.4 999
109.0285 2673.5 1
109.0648 8276.6 3
119.0129 10897.5 5
120.0206 31032.4 14
121.0283 15130.3 7
122.0362 625676.1 298
125.0233 112818.9 53
135.0439 11785.5 5
138.0312 3154.6 1
139.0389 63855.9 30
150.0312 60839 29
165.0548 11839.3 5
//
