ACCESSION: MSBNK-NaToxAq-NA001614
RECORD_TITLE: Psoralen; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 9.148 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 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$SPLASH: splash10-001i-0900000000-344441a0575f4747531b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.23
  89.0387 C7H5+ 1 89.0386 1.71
  95.049 C6H7O+ 1 95.0491 -1.68
  103.0544 C8H7+ 1 103.0542 1.22
  115.0543 C9H7+ 1 115.0542 0.62
  131.0492 C9H7O+ 1 131.0491 0.52
  143.0492 C10H7O+ 1 143.0491 0.74
  159.0442 C10H7O2+ 1 159.0441 1.12
  187.0391 C11H7O3+ 1 187.039 0.86
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0387 6792 10
  89.0387 2430.5 3
  95.049 1253.2 1
  103.0544 16266.7 24
  115.0543 308087.1 471
  131.0492 652105.9 999
  143.0492 95553.8 146
  159.0442 21053.5 32
  187.0391 89958.7 137
//