ACCESSION: MSBNK-NaToxAq-NA001712
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 85%; 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 10

CH$NAME: Bergapten/Heraclin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.0423
CH$SMILES: COC1=C2C=COC2=CC2=C1C=CC(=O)O2
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2355
CH$LINK: COMPTOX DTXSID1025560

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 9.922 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 416.3517
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0495
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$SPLASH: splash10-0udi-0290000000-f6155a83bca5c855c151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -0.95
  105.0697 C8H9+ 1 105.0699 -1.66
  115.0542 C9H7+ 1 115.0542 -0.05
  117.0699 C9H9+ 1 117.0699 -0.17
  131.0489 C9H7O+ 1 131.0491 -1.94
  133.0647 C9H9O+ 1 133.0648 -0.64
  143.0491 C10H7O+ 1 143.0491 -0.31
  145.0648 C10H9O+ 1 145.0648 0.13
  158.0362 C10H6O2+ 1 158.0362 -0.39
  161.0598 C10H9O2+ 1 161.0597 0.28
  171.0441 C11H7O2+ 1 171.0441 0.26
  173.0597 C11H9O2+ 1 173.0597 0.08
  174.0312 C10H6O3+ 1 174.0311 0.3
  189.0546 C11H9O3+ 1 189.0546 0.1
  202.026 C11H6O4+ 1 202.0261 -0.41
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0541 10518.2 1
  105.0697 9537.8 1
  115.0542 190137 22
  117.0699 210480.1 24
  131.0489 12792.8 1
  133.0647 24451.2 2
  143.0491 67867.6 8
  145.0648 143462.6 16
  158.0362 62670.3 7
  161.0598 194098.4 22
  171.0441 24319.4 2
  173.0597 1315735.5 155
  174.0312 30576.1 3
  189.0546 208695.5 24
  202.026 8442304 999
//