ACCESSION: MSBNK-LCSB-LU102102
RECORD_TITLE: 8-Methoxypsoralen; LC-ESI-QFT; MS2; CE: 30; 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 7931
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7930
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10714818.25
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$SPLASH: splash10-014i-0090000000-e450b45ca4501f0b1db7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.47
  117.0699 C9H9+ 1 117.0699 0.46
  145.065 C10H9O+ 1 145.0648 1.16
  158.0363 C10H6O2+ 1 158.0362 0.72
  161.0597 C10H9O2+ 1 161.0597 -0.08
  173.0598 C11H9O2+ 1 173.0597 0.45
  174.0308 C10H6O3+ 1 174.0311 -1.85
  185.0234 C11H5O3+ 1 185.0233 0.55
  189.0547 C11H9O3+ 1 189.0546 0.61
  202.0261 C11H6O4+ 1 202.0261 0.31
  217.0495 C12H9O4+ 1 217.0495 -0.16
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0542 15377.1 1
  117.0699 23022.3 2
  145.065 17488.6 2
  158.0363 16469.2 1
  161.0597 160311 18
  173.0598 141391.9 16
  174.0308 25428.3 2
  185.0234 180858.4 21
  189.0547 195293.3 22
  202.0261 848275.6 98
  217.0495 8563412 999
//