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MassBank Record: MSBNK-NaToxAq-NA001829

Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA001829
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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$SPLASH: splash10-01bd-4900000000-9a9d5debdf0a262e9452
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0099 C3H2O+ 1 54.01 -2
  63.0229 C5H3+ 1 63.0229 -0.07
  64.0307 C5H4+ 1 64.0308 -0.19
  65.0387 C5H5+ 1 65.0386 2.15
  68.997 C3HO2+ 1 68.9971 -2.22
  74.0151 C6H2+ 1 74.0151 -0.23
  76.0308 C6H4+ 1 76.0308 1.09
  77.0022 C5HO+ 1 77.0022 0.25
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 0.69
  82.0049 C4H2O2+ 1 82.0049 -0.49
  89.0386 C7H5+ 1 89.0386 0.25
  90.0464 C7H6+ 1 90.0464 -0.04
  91.0542 C7H7+ 1 91.0542 -0.41
  92.0257 C6H4O+ 1 92.0257 0.25
  95.0493 C6H7O+ 1 95.0491 2.04
  100.0308 C8H4+ 1 100.0308 0.04
  102.0464 C8H6+ 1 102.0464 0.05
  103.0542 C8H7+ 1 103.0542 0.13
  105.0335 C7H5O+ 1 105.0335 -0.28
  105.0699 C8H9+ 1 105.0699 0.22
  115.0542 C9H7+ 1 115.0542 0.05
  117.0336 C8H5O+ 1 117.0335 1.02
  118.0413 C8H6O+ 1 118.0413 -0.03
  119.0126 C7H3O2+ 1 119.0128 -1.63
  120.0206 C7H4O2+ 1 120.0206 0.03
  127.0179 C9H3O+ 1 127.0178 0.17
  128.0257 C9H4O+ 1 128.0257 0.45
  129.0335 C9H5O+ 1 129.0335 0.31
  130.0412 C9H6O+ 1 130.0413 -1.11
  131.0491 C9H7O+ 1 131.0491 -0.07
  132.0204 C8H4O2+ 1 132.0206 -1.17
  133.0643 C9H9O+ 1 133.0648 -3.87
  145.0284 C9H5O2+ 1 145.0284 0.18
  146.0362 C9H6O2+ 1 146.0362 -0.14
  156.0206 C10H4O2+ 1 156.0206 0.23
  158.0363 C10H6O2+ 1 158.0362 0.72
  173.0234 C10H5O3+ 1 173.0233 0.41
  174.0312 C10H6O3+ 1 174.0311 0.41
  202.0261 C11H6O4+ 1 202.0261 0.17
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  54.0099 5696.2 6
  63.0229 10881.7 12
  64.0307 4498.2 5
  65.0387 4949.7 5
  68.997 4550.9 5
  74.0151 21979.9 24
  76.0308 8200.2 9
  77.0022 6793.4 7
  77.0386 43295.4 49
  79.0543 16314.3 18
  82.0049 4684.3 5
  89.0386 377075.2 427
  90.0464 821709.1 930
  91.0542 17173.6 19
  92.0257 46381.5 52
  95.0493 6979.4 7
  100.0308 93433.3 105
  102.0464 96219.9 108
  103.0542 35222.2 39
  105.0335 8680.6 9
  105.0699 18375.9 20
  115.0542 94904.9 107
  117.0336 23619.2 26
  118.0413 882029.2 999
  119.0126 11139 12
  120.0206 15846 17
  127.0179 9600.1 10
  128.0257 29973.3 33
  129.0335 36907.1 41
  130.0412 12092.7 13
  131.0491 96373.5 109
  132.0204 4042.2 4
  133.0643 3973 4
  145.0284 168977.8 191
  146.0362 432660.9 490
  156.0206 103347 117
  158.0363 10326.1 11
  173.0234 32274.5 36
  174.0312 622533.2 705
  202.0261 190047.9 215
//

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