ACCESSION: MSBNK-NaToxAq-NA002146
RECORD_TITLE: Psoralen; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+Na]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 18

CH$NAME: Psoralen
CH$NAME: furo[3,2-g]chromen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₆O₃
CH$EXACT_MASS: 186.0317
CH$SMILES: O=C1OC2=CC3=C(C=CO3)C=C2C=C1
CH$IUPAC: InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
CH$LINK: CAS 66-97-7
CH$LINK: CHEBI 27616
CH$LINK: KEGG C09305
CH$LINK: PUBCHEM CID:6199
CH$LINK: INCHIKEY ZCCUUQDIBDJBTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5964
CH$LINK: COMPTOX DTXSID00216205

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.061 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 187.0388
MS$FOCUSED_ION: PRECURSOR_M/Z 209.0209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-0a4i-0090000000-44aba58029c4e67b7315
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
209.0207 C11H6NaO3+ 1 209.0209 -1.1
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
209.0207 3344.7 999
//