ACCESSION: MSBNK-LCSB-LU102103
RECORD_TITLE: 8-Methoxypsoralen; LC-ESI-QFT; MS2; CE: 45; 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 7933
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7931
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10425088.9375
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$SPLASH: splash10-0uxr-0590000000-8e45b79754548092446a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.46
  55.0542 C4H7+ 1 55.0542 -0.53
  83.049 C5H7O+ 1 83.0491 -1.66
  89.0387 C7H5+ 1 89.0386 1.69
  91.0541 C7H7+ 1 91.0542 -0.97
  105.0334 C7H5O+ 1 105.0335 -0.82
  105.0698 C8H9+ 1 105.0699 -1.05
  111.0439 C6H7O2+ 1 111.0441 -1.15
  115.0541 C9H7+ 1 115.0542 -0.67
  116.062 C9H8+ 1 116.0621 -0.03
  117.0697 C9H9+ 1 117.0699 -1.11
  118.0412 C8H6O+ 1 118.0413 -0.87
  121.0281 C7H5O2+ 1 121.0284 -2.12
  129.0334 C9H5O+ 1 129.0335 -0.44
  130.0411 C9H6O+ 1 130.0413 -1.36
  131.049 C9H7O+ 1 131.0491 -1.09
  133.0647 C9H9O+ 1 133.0648 -0.7
  143.049 C10H7O+ 1 143.0491 -0.69
  144.0571 C10H8O+ 1 144.057 1.14
  145.0285 C9H5O2+ 1 145.0284 0.37
  145.0646 C10H9O+ 1 145.0648 -1.05
  146.0361 C9H6O2+ 1 146.0362 -0.65
  147.0441 C9H7O2+ 1 147.0441 0.31
  157.0283 C10H5O2+ 1 157.0284 -0.76
  158.0362 C10H6O2+ 1 158.0362 -0.44
  159.0442 C10H7O2+ 1 159.0441 1.02
  161.0596 C10H9O2+ 1 161.0597 -0.84
  162.0312 C9H6O3+ 1 162.0311 0.37
  171.0438 C11H7O2+ 1 171.0441 -1.26
  173.0596 C11H9O2+ 1 173.0597 -0.6
  174.031 C10H6O3+ 1 174.0311 -0.71
  185.0232 C11H5O3+ 1 185.0233 -0.44
  189.0545 C11H9O3+ 1 189.0546 -0.84
  201.0183 C11H5O4+ 1 201.0182 0.52
  202.0259 C11H6O4+ 1 202.0261 -0.74
  217.0493 C12H9O4+ 1 217.0495 -0.93
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0179 4190.8 1
  55.0542 6638.7 1
  83.049 9111 2
  89.0387 10416.1 2
  91.0541 30443.1 8
  105.0334 20124.8 5
  105.0698 22415.7 6
  111.0439 15474.8 4
  115.0541 191634 52
  116.062 6553.5 1
  117.0697 105439.8 28
  118.0412 11999.8 3
  121.0281 12669.8 3
  129.0334 7366.9 2
  130.0411 12324.8 3
  131.049 70316.3 19
  133.0647 31903.3 8
  143.049 37931.4 10
  144.0571 5264.3 1
  145.0285 5595.7 1
  145.0646 80081 21
  146.0361 37161.3 10
  147.0441 5253.8 1
  157.0283 53030.8 14
  158.0362 111542.8 30
  159.0442 4449 1
  161.0596 1213117.5 332
  162.0312 5540.6 1
  171.0438 7117.1 1
  173.0596 291739.8 79
  174.031 513460.6 140
  185.0232 500495.4 137
  189.0545 531382 145
  201.0183 10334.8 2
  202.0259 3647478.8 999
  217.0493 3279993.8 898
//