ACCESSION: MSBNK-LCSB-LU102106
RECORD_TITLE: 8-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 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 7889
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7887
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 9995987.625
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: splash10-00xu-3900000000-2fca546f3571227f2b32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.89
53.0386 C4H5+ 1 53.0386 1.02
55.0178 C3H3O+ 1 55.0178 -1
55.0543 C4H7+ 1 55.0542 1.34
63.0228 C5H3+ 1 63.0229 -2.3
64.0306 C5H4+ 1 64.0308 -1.67
65.0385 C5H5+ 1 65.0386 -1.06
66.0464 C5H6+ 1 66.0464 -0.57
68.0255 C4H4O+ 1 68.0257 -1.76
75.0228 C6H3+ 1 75.0229 -1.18
77.0385 C6H5+ 1 77.0386 -0.78
78.0463 C6H6+ 1 78.0464 -1.73
79.0542 C6H7+ 1 79.0542 -0.78
81.0335 C5H5O+ 1 81.0335 0.16
83.049 C5H7O+ 1 83.0491 -1.38
89.0385 C7H5+ 1 89.0386 -0.37
90.0464 C7H6+ 1 90.0464 -0.17
91.0542 C7H7+ 1 91.0542 -0.3
92.0256 C6H4O+ 1 92.0257 -0.59
93.0334 C6H5O+ 1 93.0335 -0.89
94.0413 C6H6O+ 1 94.0413 -0.2
95.0491 C6H7O+ 1 95.0491 -0.17
97.0076 C8H+ 1 97.0073 3.31
101.0386 C8H5+ 1 101.0386 -0.19
102.0464 C8H6+ 1 102.0464 -0.15
103.0542 C8H7+ 1 103.0542 -0.33
104.062 C8H8+ 1 104.0621 -0.36
105.0336 C7H5O+ 1 105.0335 0.71
105.0699 C8H9+ 1 105.0699 0.12
107.0489 C7H7O+ 1 107.0491 -1.87
108.0568 C7H8O+ 1 108.057 -1.39
111.0233 C9H3+ 1 111.0229 3.76
115.0542 C9H7+ 1 115.0542 -0.14
116.0619 C9H8+ 1 116.0621 -0.95
117.0335 C8H5O+ 1 117.0335 -0.12
117.0698 C9H9+ 1 117.0699 -0.85
118.0413 C8H6O+ 1 118.0413 -0.54
119.049 C8H7O+ 1 119.0491 -1.4
121.0284 C7H5O2+ 1 121.0284 0.08
122.036 C7H6O2+ 1 122.0362 -1.57
129.0334 C9H5O+ 1 129.0335 -0.68
130.0413 C9H6O+ 1 130.0413 -0.3
131.0491 C9H7O+ 1 131.0491 -0.16
132.0206 C8H4O2+ 1 132.0206 0.38
132.0567 C9H8O+ 1 132.057 -1.65
133.0286 C8H5O2+ 1 133.0284 1.43
133.0646 C9H9O+ 1 133.0648 -1.15
134.036 C8H6O2+ 1 134.0362 -1.4
135.0441 C8H7O2+ 1 135.0441 -0.02
143.0493 C10H7O+ 1 143.0491 1.45
145.0284 C9H5O2+ 1 145.0284 -0.05
146.0362 C9H6O2+ 1 146.0362 -0.34
147.044 C9H7O2+ 1 147.0441 -0.42
150.0309 C8H6O3+ 1 150.0311 -1.41
157.0285 C10H5O2+ 1 157.0284 0.7
158.0362 C10H6O2+ 1 158.0362 -0.35
161.0597 C10H9O2+ 1 161.0597 -0.27
162.0309 C9H6O3+ 1 162.0311 -1.51
173.0234 C10H5O3+ 1 173.0233 0.24
174.0311 C10H6O3+ 1 174.0311 -0.28
178.0261 C9H6O4+ 1 178.0261 0.09
185.0233 C11H5O3+ 1 185.0233 -0.19
189.0543 C11H9O3+ 1 189.0546 -1.48
202.026 C11H6O4+ 1 202.0261 -0.21
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
51.023 5148.1 1
53.0386 31358.8 9
55.0178 18158.1 5
55.0543 13179.4 4
63.0228 24278.3 7
64.0306 13468.1 4
65.0385 59217.5 18
66.0464 278928.7 88
68.0255 16706.3 5
75.0228 28501.2 9
77.0385 27211.8 8
78.0463 10813.3 3
79.0542 88760 28
81.0335 13254.9 4
83.049 7245.3 2
89.0385 1033843.2 328
90.0464 1586396.6 503
91.0542 81537.4 25
92.0256 46027.1 14
93.0334 10936.5 3
94.0413 39881.4 12
95.0491 130432.2 41
97.0076 52199.2 16
101.0386 33659.2 10
102.0464 101959.6 32
103.0542 135570 43
104.062 18084.4 5
105.0336 15451.4 4
105.0699 84110.4 26
107.0489 23796 7
108.0568 6434.5 2
111.0233 11994 3
115.0542 265899.2 84
116.0619 10774.4 3
117.0335 58350.7 18
117.0698 7512.7 2
118.0413 1755023.2 557
119.049 11416 3
121.0284 15702.1 4
122.036 25655.6 8
129.0334 137671.7 43
130.0413 22368.3 7
131.0491 264734.9 84
132.0206 9170.3 2
132.0567 11657.1 3
133.0286 11385.2 3
133.0646 10224.4 3
134.036 5192.2 1
135.0441 25317.8 8
143.0493 4327.3 1
145.0284 767637.2 243
146.0362 663990.1 210
147.044 3196.3 1
150.0309 3897.5 1
157.0285 69441.7 22
158.0362 33040.6 10
161.0597 473096.1 150
162.0309 24456.4 7
173.0234 12752.8 4
174.0311 3147135.8 999
178.0261 35101.8 11
185.0233 6614.4 2
189.0543 8833 2
202.026 299481.6 95
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