ACCESSION: MSBNK-LCSB-LU106805
RECORD_TITLE: 5-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 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 8363
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3860408.0625
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: splash10-0fk9-1940000000-20e34b72f10e480ee47f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.47
53.0386 C4H5+ 1 53.0386 0.53
55.0178 C3H3O+ 1 55.0178 -0.78
55.0542 C4H7+ 1 55.0542 -0.1
62.0152 C5H2+ 1 62.0151 0.83
63.0228 C5H3+ 1 63.0229 -1.69
65.0386 C5H5+ 1 65.0386 -0.08
66.0464 C5H6+ 1 66.0464 -0.61
68.0256 C4H4O+ 1 68.0257 -1.6
68.9971 C3HO2+ 1 68.9971 -0.51
76.0307 C6H4+ 1 76.0308 -0.75
77.0385 C6H5+ 1 77.0386 -1.18
78.0463 C6H6+ 1 78.0464 -1.08
79.0542 C6H7+ 1 79.0542 -0.63
81.0335 C5H5O+ 1 81.0335 0.26
82.0049 C4H2O2+ 1 82.0049 -0.23
83.0493 C5H7O+ 1 83.0491 1.38
89.0385 C7H5+ 1 89.0386 -0.8
90.0464 C7H6+ 1 90.0464 0.08
91.0542 C7H7+ 1 91.0542 0.01
92.0257 C6H4O+ 1 92.0257 -0.13
93.0336 C6H5O+ 1 93.0335 1.7
94.0413 C6H6O+ 1 94.0413 0.08
95.0491 C6H7O+ 1 95.0491 -0.62
97.0076 C8H+ 1 97.0073 3.44
100.0308 C8H4+ 1 100.0308 0.23
102.0463 C8H6+ 1 102.0464 -0.9
103.0542 C8H7+ 1 103.0542 0.11
105.0335 C7H5O+ 1 105.0335 0.41
105.0699 C8H9+ 1 105.0699 0.04
106.0411 C7H6O+ 1 106.0413 -2.22
108.0207 C6H4O2+ 1 108.0206 0.88
111.0232 C9H3+ 1 111.0229 2.79
115.0542 C9H7+ 1 115.0542 -0.01
116.062 C9H8+ 1 116.0621 -0.23
117.0335 C8H5O+ 1 117.0335 0.2
117.0698 C9H9+ 1 117.0699 -0.26
118.0413 C8H6O+ 1 118.0413 -0.41
119.0124 C7H3O2+ 1 119.0128 -2.73
119.0489 C8H7O+ 1 119.0491 -1.65
120.0205 C7H4O2+ 1 120.0206 -0.52
121.0285 C7H5O2+ 1 121.0284 0.4
122.0363 C7H6O2+ 1 122.0362 0.92
128.0255 C9H4O+ 1 128.0257 -1.03
129.0334 C9H5O+ 1 129.0335 -1
130.0413 C9H6O+ 1 130.0413 -0.04
131.0491 C9H7O+ 1 131.0491 -0.02
132.0206 C8H4O2+ 1 132.0206 -0.16
133.0286 C8H5O2+ 1 133.0284 1.12
133.0647 C9H9O+ 1 133.0648 -0.32
134.0363 C8H6O2+ 1 134.0362 0.34
143.0491 C10H7O+ 1 143.0491 -0.11
145.0284 C9H5O2+ 1 145.0284 -0.11
145.0648 C10H9O+ 1 145.0648 -0.06
146.0362 C9H6O2+ 1 146.0362 -0.3
149.0233 C8H5O3+ 1 149.0233 -0.37
156.0206 C10H4O2+ 1 156.0206 -0.17
158.0362 C10H6O2+ 1 158.0362 -0.51
159.0438 C10H7O2+ 1 159.0441 -1.64
161.0231 C9H5O3+ 1 161.0233 -1.43
161.0598 C10H9O2+ 1 161.0597 0.41
162.0311 C9H6O3+ 1 162.0311 -0.28
171.044 C11H7O2+ 1 171.0441 -0.43
173.0235 C10H5O3+ 1 173.0233 0.8
173.0598 C11H9O2+ 1 173.0597 0.58
174.0311 C10H6O3+ 1 174.0311 -0.15
178.026 C9H6O4+ 1 178.0261 -0.37
184.0153 C11H4O3+ 1 184.0155 -1.05
189.0536 C11H9O3+ 1 189.0546 -5.59
202.026 C11H6O4+ 1 202.0261 -0.12
217.0496 C12H9O4+ 1 217.0495 0.4
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0022 3190.6 1
53.0386 4237.9 2
55.0178 16801.3 8
55.0542 7204.4 3
62.0152 2635 1
63.0228 3730 1
65.0386 11187.9 5
66.0464 50500 24
68.0256 4918.2 2
68.9971 4421.7 2
76.0307 4425.5 2
77.0385 4422.2 2
78.0463 4081.9 1
79.0542 17618 8
81.0335 2985.3 1
82.0049 4773.3 2
83.0493 4182.6 2
89.0385 66197.9 32
90.0464 204646 99
91.0542 39215.4 19
92.0257 9213.9 4
93.0336 3540.5 1
94.0413 14839.5 7
95.0491 14312 6
97.0076 20810.8 10
100.0308 7752.7 3
102.0463 44576.2 21
103.0542 28746.7 13
105.0335 8565.5 4
105.0699 47674.1 23
106.0411 2519.5 1
108.0207 4093.6 1
111.0232 4040.9 1
115.0542 239568.2 116
116.062 2807.7 1
117.0335 10792.5 5
117.0698 14499.7 7
118.0413 621978.1 302
119.0124 2753 1
119.0489 3021.9 1
120.0205 3378.7 1
121.0285 10479.9 5
122.0363 8347.6 4
128.0255 5001 2
129.0334 11541.5 5
130.0413 14578.6 7
131.0491 203509.9 99
132.0206 4573.3 2
133.0286 5339.8 2
133.0647 18767.7 9
134.0363 2904.4 1
143.0491 8419.7 4
145.0284 60035.9 29
145.0648 8365.8 4
146.0362 404428.8 196
149.0233 16953.4 8
156.0206 88619.5 43
158.0362 32103.6 15
159.0438 5963.2 2
161.0231 3100.9 1
161.0598 31616.6 15
162.0311 9176.1 4
171.044 3551.9 1
173.0235 20118.1 9
173.0598 9503.3 4
174.0311 2052740.5 999
178.026 149371.5 72
184.0153 7193.9 3
189.0536 2206.2 1
202.026 1886335.1 918
217.0496 28646.5 13
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