ACCESSION: MSBNK-NaToxAq-NA001450
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 9.930 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 416.3518
MS$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$SPLASH: splash10-0udi-0290000000-a02d408396acb00d33d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.86
  105.0702 C8H9+ 1 105.0699 2.65
  115.0544 C9H7+ 1 115.0542 1.11
  117.07 C9H9+ 1 117.0699 1.04
  131.0492 C9H7O+ 1 131.0491 0.45
  133.065 C9H9O+ 1 133.0648 1.7
  143.0494 C10H7O+ 1 143.0491 1.6
  145.065 C10H9O+ 1 145.0648 1.63
  158.0365 C10H6O2+ 1 158.0362 1.84
  161.06 C10H9O2+ 1 161.0597 2.06
  171.0445 C11H7O2+ 1 171.0441 2.77
  173.06 C11H9O2+ 1 173.0597 1.87
  174.0316 C10H6O3+ 1 174.0311 2.43
  189.055 C11H9O3+ 1 189.0546 1.82
  199.0393 C12H7O3+ 1 199.039 1.41
  202.0263 C11H6O4+ 1 202.0261 1.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0543 12842.8 1
  105.0702 9642.9 1
  115.0544 228249.9 26
  117.07 227831.9 26
  131.0492 26740.6 3
  133.065 32241.6 3
  143.0494 68891.2 8
  145.065 168054.3 19
  158.0365 75095.9 8
  161.06 208183.7 24
  171.0445 25729.4 3
  173.06 1373088.1 160
  174.0316 36645.1 4
  189.055 208072.1 24
  199.0393 10962.8 1
  202.0263 8559411 999
//