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MassBank Record: MSBNK-NaToxAq-NA001713

Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA001713
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00ko-9800000000-0f65a7c1837c5f74e00a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.85
  74.0151 C6H2+ 1 74.0151 -0.65
  76.0306 C6H4+ 1 76.0308 -1.79
  77.0022 C5HO+ 1 77.0022 0.19
  77.0386 C6H5+ 1 77.0386 0.47
  89.0386 C7H5+ 1 89.0386 -0.15
  90.0464 C7H6+ 1 90.0464 -0.26
  91.0542 C7H7+ 1 91.0542 -0.7
  92.0256 C6H4O+ 1 92.0257 -0.63
  100.0307 C8H4+ 1 100.0308 -0.41
  102.0464 C8H6+ 1 102.0464 -0.25
  103.054 C8H7+ 1 103.0542 -2.24
  105.07 C8H9+ 1 105.0699 0.81
  115.0542 C9H7+ 1 115.0542 0.15
  117.0335 C8H5O+ 1 117.0335 -0.29
  118.0413 C8H6O+ 1 118.0413 -0.35
  119.0128 C7H3O2+ 1 119.0128 0.7
  120.0203 C7H4O2+ 1 120.0206 -2.09
  127.0175 C9H3O+ 1 127.0178 -2.54
  128.0255 C9H4O+ 1 128.0257 -0.91
  129.0334 C9H5O+ 1 129.0335 -0.55
  131.0493 C9H7O+ 1 131.0491 0.85
  132.0212 C8H4O2+ 1 132.0206 4.38
  145.0284 C9H5O2+ 1 145.0284 0.19
  146.0362 C9H6O2+ 1 146.0362 -0.21
  156.0206 C10H4O2+ 1 156.0206 0.19
  173.0234 C10H5O3+ 1 173.0233 0.75
  174.0311 C10H6O3+ 1 174.0311 -0.23
  202.0259 C11H6O4+ 1 202.0261 -0.56
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.0229 73967.9 25
  74.0151 162532.8 55
  76.0306 54908.6 18
  77.0022 50183.9 17
  77.0386 162039.6 55
  89.0386 2391039.2 813
  90.0464 2936181 999
  91.0542 41624.4 14
  92.0256 197176.4 67
  100.0307 492502.3 167
  102.0464 251448.5 85
  103.054 60400.7 20
  105.07 23686.1 8
  115.0542 180969 61
  117.0335 113763.6 38
  118.0413 1918414.4 652
  119.0128 52921.9 18
  120.0203 45243.7 15
  127.0175 46091.5 15
  128.0255 57530.9 19
  129.0334 142922.7 48
  131.0493 112588.5 38
  132.0212 20006.3 6
  145.0284 583219.5 198
  146.0362 598670.9 203
  156.0206 160721.7 54
  173.0234 67487 22
  174.0311 651400.2 221
  202.0259 111804.1 38
//

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