ACCESSION: MSBNK-NaToxAq-NA001201
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 65%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 9.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0492
MS$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$SPLASH: splash10-0udi-0390000000-73331cbf3de6ab40c0b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.28
  105.0697 C8H9+ 1 105.0699 -1.86
  115.0541 C9H7+ 1 115.0542 -0.97
  117.0697 C9H9+ 1 117.0699 -1.74
  131.049 C9H7O+ 1 131.0491 -1.44
  133.0648 C9H9O+ 1 133.0648 -0.23
  143.0489 C10H7O+ 1 143.0491 -1.35
  145.0645 C10H9O+ 1 145.0648 -2.04
  158.0361 C10H6O2+ 1 158.0362 -0.65
  161.0596 C10H9O2+ 1 161.0597 -0.56
  173.0597 C11H9O2+ 1 173.0597 -0.19
  174.0311 C10H6O3+ 1 174.0311 -0.48
  202.0259 C11H6O4+ 1 202.0261 -0.82
  217.0493 C12H9O4+ 1 217.0495 -1.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0543 26682.1 3
  105.0697 94998.4 14
  115.0541 400754.4 59
  117.0697 89070.8 13
  131.049 303271.8 44
  133.0648 61259.5 9
  143.0489 60742.4 8
  145.0645 61899 9
  158.0361 66366.3 9
  161.0596 216675.3 32
  173.0597 178164.4 26
  174.0311 1382937.9 204
  202.0259 6750860 999
  217.0493 890634.6 131
//