ACCESSION: MSBNK-LCSB-LU122005
RECORD_TITLE: 2-Norbornene-5,6-dicarboxylic anhydride; LC-ESI-QFT; MS2; CE: 75; 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 9036
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9034
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3808161.703125
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: splash10-0ab9-1900000000-714acf96858f9f5c06ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.3
51.023 C4H3+ 1 51.0229 1.87
53.0023 C3HO+ 1 53.0022 1.86
53.0386 C4H5+ 1 53.0386 0.26
55.0178 C3H3O+ 1 55.0178 -0.57
63.023 C5H3+ 1 63.0229 0.41
64.0306 C5H4+ 1 64.0308 -1.73
65.0386 C5H5+ 1 65.0386 -0.33
66.0464 C5H6+ 1 66.0464 -0.36
67.0542 C5H7+ 1 67.0542 0.07
68.9972 C3HO2+ 1 68.9971 0.72
75.0229 C6H3+ 1 75.0229 -0.31
77.0385 C6H5+ 1 77.0386 -0.42
78.0464 C6H6+ 1 78.0464 0.43
79.0179 C5H3O+ 1 79.0178 0.88
79.0542 C6H7+ 1 79.0542 -0.09
81.0335 C5H5O+ 1 81.0335 -0.23
81.0699 C6H9+ 1 81.0699 0.04
82.0413 C5H6O+ 1 82.0413 0.1
91.0543 C7H7+ 1 91.0542 0.5
92.0257 C6H4O+ 1 92.0257 0.28
94.0414 C6H6O+ 1 94.0413 0.56
95.0492 C6H7O+ 1 95.0491 0.11
105.0335 C7H5O+ 1 105.0335 0.42
107.0128 C6H3O2+ 1 107.0128 0.14
109.0283 C6H5O2+ 1 109.0284 -1.32
109.0648 C7H9O+ 1 109.0648 0.01
119.0127 C7H3O2+ 1 119.0128 -0.23
120.0206 C7H4O2+ 1 120.0206 0.32
121.0285 C7H5O2+ 1 121.0284 0.66
122.0362 C7H6O2+ 1 122.0362 0.06
125.0233 C6H5O3+ 1 125.0233 0.15
125.0596 C7H9O2+ 1 125.0597 -0.77
135.044 C8H7O2+ 1 135.0441 -0.11
137.0598 C8H9O2+ 1 137.0597 1.05
138.0311 C7H6O3+ 1 138.0311 -0.42
139.039 C7H7O3+ 1 139.039 -0.07
150.0312 C8H6O3+ 1 150.0311 0.24
165.0547 C9H9O3+ 1 165.0546 0.31
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 3532.1 2
51.023 7032.2 4
53.0023 6572 4
53.0386 67064.7 45
55.0178 12911.9 8
63.023 3996.7 2
64.0306 3298.3 2
65.0386 26449.9 17
66.0464 21020.4 14
67.0542 4841.1 3
68.9972 4682.6 3
75.0229 50946.1 34
77.0385 60208.8 40
78.0464 3368 2
79.0179 18385.5 12
79.0542 73146.8 49
81.0335 15781.8 10
81.0699 5544.8 3
82.0413 3757.5 2
91.0543 5794.5 3
92.0257 143646.4 96
94.0414 33722.7 22
95.0492 190057.7 127
105.0335 16570.3 11
107.0128 1484583.4 999
109.0283 3380 2
109.0648 20674.8 13
119.0127 5698 3
120.0206 41508.2 27
121.0285 20740.6 13
122.0362 1281935.5 862
125.0233 82732.1 55
125.0596 14368.8 9
135.044 46488.4 31
137.0598 4079.7 2
138.0311 6408.2 4
139.039 49129 33
150.0312 252347.2 169
165.0547 117830.9 79
//
