ACCESSION: MSBNK-LCSB-LU102104
RECORD_TITLE: 8-Methoxypsoralen; 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 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 7894
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7892
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 10052046.375
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: splash10-0w90-0950000000-a9abb462c75e3404d55b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.65
55.0542 C4H7+ 1 55.0542 0.37
63.0228 C5H3+ 1 63.0229 -1.33
66.0464 C5H6+ 1 66.0464 -0.69
78.0463 C6H6+ 1 78.0464 -1.14
79.0541 C6H7+ 1 79.0542 -1.46
83.0491 C5H7O+ 1 83.0491 -0.46
89.0382 C7H5+ 1 89.0386 -3.88
90.0464 C7H6+ 1 90.0464 -0.51
91.0542 C7H7+ 1 91.0542 -0.3
94.0413 C6H6O+ 1 94.0413 -0.12
95.0492 C6H7O+ 1 95.0491 1.03
97.0077 C8H+ 1 97.0073 4.01
101.0596 C5H9O2+ 1 101.0597 -0.68
102.0465 C8H6+ 1 102.0464 0.6
103.0542 C8H7+ 1 103.0542 -0.18
105.0335 C7H5O+ 1 105.0335 -0.09
105.0699 C8H9+ 1 105.0699 -0.1
111.044 C6H7O2+ 1 111.0441 -0.54
115.0542 C9H7+ 1 115.0542 -0.07
116.0622 C9H8+ 1 116.0621 1.02
117.0699 C9H9+ 1 117.0699 -0.2
118.0412 C8H6O+ 1 118.0413 -0.61
121.0284 C7H5O2+ 1 121.0284 0.15
129.0334 C9H5O+ 1 129.0335 -1.03
130.0414 C9H6O+ 1 130.0413 0.87
131.0491 C9H7O+ 1 131.0491 -0.28
132.0204 C8H4O2+ 1 132.0206 -1.47
132.0568 C9H8O+ 1 132.057 -1.18
133.0284 C8H5O2+ 1 133.0284 -0.06
133.0646 C9H9O+ 1 133.0648 -1.15
143.0491 C10H7O+ 1 143.0491 0.06
144.0568 C10H8O+ 1 144.057 -0.98
145.0284 C9H5O2+ 1 145.0284 -0.05
145.0648 C10H9O+ 1 145.0648 0.1
146.0362 C9H6O2+ 1 146.0362 -0.13
147.044 C9H7O2+ 1 147.0441 -0.31
157.0284 C10H5O2+ 1 157.0284 0.12
158.0362 C10H6O2+ 1 158.0362 0.04
159.044 C10H7O2+ 1 159.0441 -0.22
161.0597 C10H9O2+ 1 161.0597 -0.27
162.0309 C9H6O3+ 1 162.0311 -1.42
171.0439 C11H7O2+ 1 171.0441 -1.08
173.0241 C10H5O3+ 1 173.0233 4.3
173.0597 C11H9O2+ 1 173.0597 0.19
174.0311 C10H6O3+ 1 174.0311 -0.19
178.0252 C9H6O4+ 1 178.0261 -4.96
185.0233 C11H5O3+ 1 185.0233 -0.19
189.0546 C11H9O3+ 1 189.0546 -0.19
202.026 C11H6O4+ 1 202.0261 -0.21
217.0495 C12H9O4+ 1 217.0495 -0.16
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
55.0178 10458 2
55.0542 11851.1 3
63.0228 3959.3 1
66.0464 11249.1 3
78.0463 9588.6 2
79.0541 23594.3 6
83.0491 15969.6 4
89.0382 19974.5 5
90.0464 33553.9 9
91.0542 70602.5 19
94.0413 5755.2 1
95.0492 12066.7 3
97.0077 9771.7 2
101.0596 5422.2 1
102.0465 16651.9 4
103.0542 31153.4 8
105.0335 19055.8 5
105.0699 86674.8 23
111.044 8356.6 2
115.0542 376086.5 102
116.0622 13573.9 3
117.0699 84234.2 22
118.0412 209548.4 57
121.0284 12296.9 3
129.0334 57471.4 15
130.0414 26044.3 7
131.0491 237530 64
132.0204 10434.2 2
132.0568 6857.6 1
133.0284 15572.1 4
133.0646 46170.9 12
143.0491 39972.8 10
144.0568 9839.8 2
145.0284 65359.8 17
145.0648 60474.2 16
146.0362 363276.6 99
147.044 8896.4 2
157.0284 177085.2 48
158.0362 140634 38
159.044 6888.4 1
161.0597 1977840 539
162.0309 26169.7 7
171.0439 9134.4 2
173.0241 13085 3
173.0597 98032.2 26
174.0311 2705128.5 737
178.0252 4869.9 1
185.0233 275881.6 75
189.0546 253752.6 69
202.026 3665038.2 999
217.0495 508029.1 138
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