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MassBank Record: MSBNK-NaToxAq-NA001451

Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA001451
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0uk9-0950000000-bd6360fe8e4a5910d2fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.02
  79.0542 C6H7+ 1 79.0542 -0.29
  89.0386 C7H5+ 1 89.0386 0.36
  90.0464 C7H6+ 1 90.0464 0.53
  91.0542 C7H7+ 1 91.0542 -0.06
  100.0306 C8H4+ 1 100.0308 -1.32
  102.0464 C8H6+ 1 102.0464 0
  103.0544 C8H7+ 1 103.0542 1.27
  105.0335 C7H5O+ 1 105.0335 0.04
  105.0699 C8H9+ 1 105.0699 0.47
  115.0543 C9H7+ 1 115.0542 0.31
  117.0332 C8H5O+ 1 117.0335 -2.47
  117.0701 C9H9+ 1 117.0699 1.95
  118.0413 C8H6O+ 1 118.0413 0.27
  128.0257 C9H4O+ 1 128.0257 -0.12
  129.0334 C9H5O+ 1 129.0335 -1.06
  130.0412 C9H6O+ 1 130.0413 -0.71
  131.0492 C9H7O+ 1 131.0491 0.45
  133.065 C9H9O+ 1 133.0648 1.7
  143.0494 C10H7O+ 1 143.0491 2.03
  145.0285 C9H5O2+ 1 145.0284 0.95
  145.0648 C10H9O+ 1 145.0648 -0.16
  146.0363 C9H6O2+ 1 146.0362 0.67
  156.0207 C10H4O2+ 1 156.0206 0.96
  158.0365 C10H6O2+ 1 158.0362 1.65
  161.0598 C10H9O2+ 1 161.0597 0.55
  173.0233 C10H5O3+ 1 173.0233 0.06
  173.0598 C11H9O2+ 1 173.0597 0.54
  174.0313 C10H6O3+ 1 174.0311 1.03
  202.0262 C11H6O4+ 1 202.0261 0.49
  217.0496 C12H9O4+ 1 217.0495 0.43
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77.0384 17294.1 6
  79.0542 19101.5 6
  89.0386 50807.6 18
  90.0464 297696.5 108
  91.0542 39087.9 14
  100.0306 12220.9 4
  102.0464 54284.3 19
  103.0544 25763.7 9
  105.0335 8684.8 3
  105.0699 65473 23
  115.0543 293985.5 107
  117.0332 8508.6 3
  117.0701 30837.8 11
  118.0413 702720 256
  128.0257 14699.3 5
  129.0334 15347.8 5
  130.0412 31440.9 11
  131.0492 290960.1 106
  133.065 31304.7 11
  143.0494 13443.4 4
  145.0285 65163.9 23
  145.0648 11051 4
  146.0363 761191 277
  156.0207 80619.8 29
  158.0365 43938.5 16
  161.0598 41463.7 15
  173.0233 11809 4
  173.0598 20249.1 7
  174.0313 1974768.8 721
  202.0262 2735781 999
  217.0496 63795.9 23
//

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