ACCESSION: MSBNK-LCSB-LU106804
RECORD_TITLE: 5-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 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 8376
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8372
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 5784448.5625
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: splash10-0udi-0490000000-313777903b3a216f1809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.1
66.0464 C5H6+ 1 66.0464 0.43
79.0542 C6H7+ 1 79.0542 -0.35
83.0492 C5H7O+ 1 83.0491 0.46
89.0386 C7H5+ 1 89.0386 0.66
90.0463 C7H6+ 1 90.0464 -0.94
91.0542 C7H7+ 1 91.0542 -0.49
97.0076 C8H+ 1 97.0073 3.44
102.0463 C8H6+ 1 102.0464 -0.53
103.0542 C8H7+ 1 103.0542 -0.71
105.0699 C8H9+ 1 105.0699 -0.04
111.044 C6H7O2+ 1 111.0441 -0.95
115.0542 C9H7+ 1 115.0542 -0.01
117.0699 C9H9+ 1 117.0699 0.2
118.0413 C8H6O+ 1 118.0413 -0.41
130.0412 C9H6O+ 1 130.0413 -0.62
131.0491 C9H7O+ 1 131.0491 -0.36
133.0648 C9H9O+ 1 133.0648 -0.09
143.049 C10H7O+ 1 143.0491 -0.96
145.0283 C9H5O2+ 1 145.0284 -1.06
145.0648 C10H9O+ 1 145.0648 0.04
146.0362 C9H6O2+ 1 146.0362 -0.51
149.0234 C8H5O3+ 1 149.0233 0.55
156.0206 C10H4O2+ 1 156.0206 0.03
158.0362 C10H6O2+ 1 158.0362 0.07
159.0439 C10H7O2+ 1 159.0441 -0.87
161.0597 C10H9O2+ 1 161.0597 0.12
162.031 C9H6O3+ 1 162.0311 -0.84
171.0439 C11H7O2+ 1 171.0441 -1.14
173.0598 C11H9O2+ 1 173.0597 0.67
174.0312 C10H6O3+ 1 174.0311 0.03
178.026 C9H6O4+ 1 178.0261 -0.11
189.054 C11H9O3+ 1 189.0546 -3.25
202.026 C11H6O4+ 1 202.0261 -0.12
217.0495 C12H9O4+ 1 217.0495 -0.23
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0178 7714.6 2
55.0542 6219.2 1
66.0464 6492.8 1
79.0542 6265.6 1
83.0492 10797.7 2
89.0386 6138.2 1
90.0463 15632 4
91.0542 26565.5 7
97.0076 9334.3 2
102.0463 4466.7 1
103.0542 9054.5 2
105.0699 39253.6 10
111.044 4421.3 1
115.0542 224553.1 59
117.0699 44960.9 11
118.0413 98884.3 26
130.0412 8296.5 2
131.0491 123855.1 32
133.0648 29424.7 7
143.049 23015.5 6
145.0283 9741.5 2
145.0648 22845.3 6
146.0362 122176.1 32
149.0234 4274.9 1
156.0206 10636.1 2
158.0362 49504.3 13
159.0439 6461.7 1
161.0597 91609.4 24
162.031 7080.3 1
171.0439 8004.9 2
173.0598 72857 19
174.0312 1047484.5 278
178.026 42595.2 11
189.054 11001 2
202.026 3755417.2 999
217.0495 339969 90
//
