ACCESSION: MSBNK-LCSB-LU106806
RECORD_TITLE: 5-Methoxypsoralen; 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 1068
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8364
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8362
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 5-Methoxypsoralen
CH$NAME: Bergapten
CH$NAME: 4-methoxyfuro[3,2-g]chromen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8O4
CH$EXACT_MASS: 216.0423
CH$SMILES: COC1=C2C=COC2=CC2=C1C=CC(=O)O2
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: CAS
484-20-8
CH$LINK: CHEBI
18293
CH$LINK: KEGG
C01557
CH$LINK: PUBCHEM
CID:2355
CH$LINK: INCHIKEY
BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2265
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 16.127 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 217.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4473312.75
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: splash10-01b9-3910000000-3d83d2029c611c8248d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.46
53.0386 C4H5+ 1 53.0386 0.1
55.0178 C3H3O+ 1 55.0178 -0.02
55.0543 C4H7+ 1 55.0542 0.52
62.0151 C5H2+ 1 62.0151 0.03
63.0227 C5H3+ 1 63.0229 -3.87
65.0385 C5H5+ 1 65.0386 -0.9
66.0464 C5H6+ 1 66.0464 -0.5
68.0256 C4H4O+ 1 68.0257 -0.48
68.9971 C3HO2+ 1 68.9971 0.04
76.0307 C6H4+ 1 76.0308 -0.65
77.0385 C6H5+ 1 77.0386 -1.09
78.0464 C6H6+ 1 78.0464 -0.1
79.0542 C6H7+ 1 79.0542 -0.35
81.0335 C5H5O+ 1 81.0335 0.55
82.0049 C4H2O2+ 1 82.0049 -0.6
83.0492 C5H7O+ 1 83.0491 1.29
89.0386 C7H5+ 1 89.0386 -0.03
90.0464 C7H6+ 1 90.0464 0.16
91.0543 C7H7+ 1 91.0542 0.52
92.0256 C6H4O+ 1 92.0257 -0.46
93.0335 C6H5O+ 1 93.0335 0.22
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.05
97.0076 C8H+ 1 97.0073 3.52
100.0307 C8H4+ 1 100.0308 -0.16
102.0464 C8H6+ 1 102.0464 0.14
103.0542 C8H7+ 1 103.0542 -0.19
105.0337 C7H5O+ 1 105.0335 2.01
105.0699 C8H9+ 1 105.0699 0.69
106.0413 C7H6O+ 1 106.0413 0.3
108.0206 C6H4O2+ 1 108.0206 0.39
111.0233 C9H3+ 1 111.0229 3.41
111.044 C6H7O2+ 1 111.0441 -0.54
115.0542 C9H7+ 1 115.0542 0.19
116.0621 C9H8+ 1 116.0621 0.36
117.0334 C8H5O+ 1 117.0335 -0.64
117.0699 C9H9+ 1 117.0699 0.2
118.0413 C8H6O+ 1 118.0413 -0.15
119.0128 C7H3O2+ 1 119.0128 0.6
120.0206 C7H4O2+ 1 120.0206 -0.07
121.0285 C7H5O2+ 1 121.0284 0.78
122.036 C7H6O2+ 1 122.0362 -1.51
128.0255 C9H4O+ 1 128.0257 -1.51
129.0334 C9H5O+ 1 129.0335 -0.53
130.0414 C9H6O+ 1 130.0413 0.9
131.0491 C9H7O+ 1 131.0491 -0.02
132.0206 C8H4O2+ 1 132.0206 0.07
133.0285 C8H5O2+ 1 133.0284 0.43
133.0649 C9H9O+ 1 133.0648 0.48
134.0363 C8H6O2+ 1 134.0362 0.68
145.0284 C9H5O2+ 1 145.0284 0.1
146.0362 C9H6O2+ 1 146.0362 0.02
149.0233 C8H5O3+ 1 149.0233 -0.27
156.0206 C10H4O2+ 1 156.0206 0.03
158.036 C10H6O2+ 1 158.0362 -1.19
159.0441 C10H7O2+ 1 159.0441 0.37
161.0233 C9H5O3+ 1 161.0233 -0.01
161.0598 C10H9O2+ 1 161.0597 0.5
162.0311 C9H6O3+ 1 162.0311 -0.09
173.0234 C10H5O3+ 1 173.0233 0.54
174.0312 C10H6O3+ 1 174.0311 0.12
178.026 C9H6O4+ 1 178.0261 -0.11
184.0155 C11H4O3+ 1 184.0155 0.11
202.0261 C11H6O4+ 1 202.0261 0.18
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0022 2483 1
53.0386 12204.1 9
55.0178 26606 20
55.0543 9230.9 7
62.0151 4315.3 3
63.0227 13313.3 10
65.0385 21064.2 16
66.0464 144275.9 110
68.0256 17132.9 13
68.9971 8732.1 6
76.0307 19623.2 15
77.0385 7896.3 6
78.0464 8729.3 6
79.0542 24814.2 19
81.0335 8331.9 6
82.0049 10296 7
83.0492 3986 3
89.0386 358318.9 275
90.0464 674370.6 518
91.0543 31820.3 24
92.0256 35759 27
93.0335 4974.6 3
94.0413 21751.8 16
95.0491 36424.9 27
97.0076 31006 23
100.0307 52167.4 40
102.0464 90024.5 69
103.0542 43067.4 33
105.0337 12888.8 9
105.0699 26940.1 20
106.0413 3791.3 2
108.0206 3822.6 2
111.0233 8407.7 6
111.044 2319.9 1
115.0542 178152.1 136
116.0621 3564.7 2
117.0334 25985.2 19
117.0699 2937 2
118.0413 1089142.1 836
119.0128 10613.6 8
120.0206 4899.3 3
121.0285 12687.5 9
122.036 15372.1 11
128.0255 12615.2 9
129.0334 28558.6 21
130.0414 10051.3 7
131.0491 144832.5 111
132.0206 5655.4 4
133.0285 9316.3 7
133.0649 5494.5 4
134.0363 3327.5 2
145.0284 162634.8 124
146.0362 438433.9 336
149.0233 15871.4 12
156.0206 143920.1 110
158.036 12532.8 9
159.0441 2489.8 1
161.0233 9019.9 6
161.0598 5158 3
162.0311 9393.1 7
173.0234 37286.5 28
174.0312 1299953.1 999
178.026 138436.5 106
184.0155 3265.4 2
202.0261 458115.8 352
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