ACCESSION: MSBNK-NaToxAq-NA001865
RECORD_TITLE: Psoralen; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 9.109 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 187.0389
MS$FOCUSED_ION: PRECURSOR_M/Z 187.039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0fai-6900000000-cf36f506e888f4472933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.09
  63.0229 C5H3+ 1 63.0229 0.05
  65.0386 C5H5+ 1 65.0386 -0.31
  77.0386 C6H5+ 1 77.0386 0.93
  89.0386 C7H5+ 1 89.0386 0.59
  94.0414 C6H6O+ 1 94.0413 0.53
  95.0492 C6H7O+ 1 95.0491 0.84
  102.0465 C8H6+ 1 102.0464 0.87
  103.0543 C8H7+ 1 103.0542 0.65
  113.0385 C9H5+ 1 113.0386 -0.36
  114.0465 C9H6+ 1 114.0464 0.59
  115.0543 C9H7+ 1 115.0542 0.58
  131.0492 C9H7O+ 1 131.0491 0.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0229 2284.7 7
  63.0229 2235.6 7
  65.0386 6605.2 22
  77.0386 277324.1 947
  89.0386 44498.8 152
  94.0414 2960.2 10
  95.0492 52830.2 180
  102.0465 34714.8 118
  103.0543 124874.8 426
  113.0385 2731.6 9
  114.0465 2393.9 8
  115.0543 88091.3 300
  131.0492 292394.2 999
//