ACCESSION: MSBNK-LCSB-LU102105
RECORD_TITLE: 8-Methoxypsoralen; 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 1021
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7905
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7903
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 8-Methoxypsoralen
CH$NAME: Methoxsalen
CH$NAME: 9-methoxyfuro[3,2-g]chromen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8O4
CH$EXACT_MASS: 216.0423
CH$SMILES: COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
CH$LINK: CAS
56-93-9
CH$LINK: CHEBI
18358
CH$LINK: KEGG
D00139
CH$LINK: PUBCHEM
CID:4114
CH$LINK: INCHIKEY
QXKHYNVANLEOEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3971
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 15.198 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8339717.59375
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: splash10-00di-1910000000-4b22a23ac5c6533732c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.74
55.0178 C3H3O+ 1 55.0178 0.04
55.0542 C4H7+ 1 55.0542 0.16
63.023 C5H3+ 1 63.0229 1.51
64.0306 C5H4+ 1 64.0308 -1.79
65.0385 C5H5+ 1 65.0386 -1.64
66.0463 C5H6+ 1 66.0464 -0.92
68.0256 C4H4O+ 1 68.0257 -0.87
75.0229 C6H3+ 1 75.0229 -0.57
77.0385 C6H5+ 1 77.0386 -0.58
78.0463 C6H6+ 1 78.0464 -0.95
79.0542 C6H7+ 1 79.0542 -0.2
81.0335 C5H5O+ 1 81.0335 0.35
83.0492 C5H7O+ 1 83.0491 0.27
89.0385 C7H5+ 1 89.0386 -0.8
90.0464 C7H6+ 1 90.0464 -0.25
91.0542 C7H7+ 1 91.0542 -0.64
92.0256 C6H4O+ 1 92.0257 -0.43
93.0336 C6H5O+ 1 93.0335 1.33
94.0413 C6H6O+ 1 94.0413 -0.2
95.0491 C6H7O+ 1 95.0491 -0.01
97.0076 C8H+ 1 97.0073 3.23
101.0387 C8H5+ 1 101.0386 0.79
102.0464 C8H6+ 1 102.0464 -0.22
103.0542 C8H7+ 1 103.0542 -0.18
104.062 C8H8+ 1 104.0621 -0.07
105.0335 C7H5O+ 1 105.0335 0.12
105.0699 C8H9+ 1 105.0699 -0.17
111.0231 C9H3+ 1 111.0229 1.56
115.0542 C9H7+ 1 115.0542 -0.14
116.0621 C9H8+ 1 116.0621 0.16
117.0335 C8H5O+ 1 117.0335 0.4
117.0698 C9H9+ 1 117.0699 -0.33
118.0413 C8H6O+ 1 118.0413 -0.48
119.0492 C8H7O+ 1 119.0491 0.71
121.0283 C7H5O2+ 1 121.0284 -0.99
122.0363 C7H6O2+ 1 122.0362 0.56
129.0334 C9H5O+ 1 129.0335 -0.44
130.0412 C9H6O+ 1 130.0413 -0.54
131.0491 C9H7O+ 1 131.0491 -0.28
132.0204 C8H4O2+ 1 132.0206 -1.58
132.0568 C9H8O+ 1 132.057 -1.18
133.0284 C8H5O2+ 1 133.0284 -0.06
133.0647 C9H9O+ 1 133.0648 -0.58
134.0363 C8H6O2+ 1 134.0362 0.87
135.0441 C8H7O2+ 1 135.0441 0.1
143.0495 C10H7O+ 1 143.0491 2.19
144.0569 C10H8O+ 1 144.057 -0.24
145.0284 C9H5O2+ 1 145.0284 -0.05
145.0652 C10H9O+ 1 145.0648 2.52
146.0362 C9H6O2+ 1 146.0362 -0.44
147.0446 C9H7O2+ 1 147.0441 3.73
150.0308 C8H6O3+ 1 150.0311 -2.02
157.0284 C10H5O2+ 1 157.0284 0.12
158.0362 C10H6O2+ 1 158.0362 -0.15
159.0443 C10H7O2+ 1 159.0441 1.79
161.0597 C10H9O2+ 1 161.0597 -0.27
162.0308 C9H6O3+ 1 162.0311 -2.36
173.0234 C10H5O3+ 1 173.0233 0.68
173.0595 C11H9O2+ 1 173.0597 -0.96
174.0311 C10H6O3+ 1 174.0311 -0.28
178.026 C9H6O4+ 1 178.0261 -0.16
185.0233 C11H5O3+ 1 185.0233 -0.27
189.0544 C11H9O3+ 1 189.0546 -1.08
202.026 C11H6O4+ 1 202.0261 -0.29
217.0495 C12H9O4+ 1 217.0495 0.05
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0386 12566.6 3
55.0178 13974.1 3
55.0542 13145.2 3
63.023 5746.7 1
64.0306 3963.8 1
65.0385 20878.4 5
66.0463 92017.2 24
68.0256 7303.2 1
75.0229 5877 1
77.0385 8373.7 2
78.0463 4818.5 1
79.0542 58830.5 15
81.0335 7498.9 1
83.0492 8715.8 2
89.0385 159725.2 41
90.0464 371444 97
91.0542 84706.3 22
92.0256 7342 1
93.0336 4899.9 1
94.0413 17358 4
95.0491 41162.1 10
97.0076 28942.1 7
101.0387 11922.7 3
102.0464 46313.2 12
103.0542 93127.9 24
104.062 10415.6 2
105.0335 9182.4 2
105.0699 103454.6 27
111.0231 6186.8 1
115.0542 311527.2 81
116.0621 13230.4 3
117.0335 7099.5 1
117.0698 26585.1 6
118.0413 834183.5 219
119.0492 8575.2 2
121.0283 12737.2 3
122.0363 9749.7 2
129.0334 110642.1 29
130.0412 25730.9 6
131.0491 307159 80
132.0204 13206.3 3
132.0568 15121.3 3
133.0284 15236.8 4
133.0647 23850.5 6
134.0363 7573.9 1
135.0441 3995 1
143.0495 14016.4 3
144.0569 5317.2 1
145.0284 301394.1 79
145.0652 15260.1 4
146.0362 674189.1 177
147.0446 4961.8 1
150.0308 4762 1
157.0284 136635.9 35
158.0362 71099.2 18
159.0443 4712.7 1
161.0597 1111464 291
162.0308 25582.1 6
173.0234 13235.8 3
173.0595 14176.1 3
174.0311 3802914 999
178.026 22295.5 5
185.0233 59795.6 15
189.0544 43498.8 11
202.026 1199775.2 315
217.0495 31344.1 8
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