ACCESSION: MSBNK-NaToxAq-NA001468
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 90%; 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 13

CH$NAME: Coniferaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.0630
CH$SMILES: COC1=CC(\C=C\C=O)=CC=C1O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: PUBCHEM CID:5280536
CH$LINK: COMPTOX DTXSID10174685

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.512 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0703
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$SPLASH: splash10-0006-9800000000-0db09eb66d93b767ecd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.18
  77.0387 C6H5+ 1 77.0386 1.84
  79.0543 C6H7+ 1 79.0542 0.77
  80.0621 C6H8+ 1 80.0621 1.01
  89.0386 C7H5+ 1 89.0386 0.7
  90.0464 C7H6+ 1 90.0464 0.36
  91.0543 C7H7+ 1 91.0542 0.61
  94.0413 C6H6O+ 1 94.0413 0.08
  95.0493 C6H7O+ 1 95.0491 1.58
  103.0543 C8H7+ 1 103.0542 0.75
  105.07 C8H9+ 1 105.0699 1.34
  107.0492 C7H7O+ 1 107.0491 0.56
  108.0569 C7H8O+ 1 108.057 -1.06
  115.0543 C9H7+ 1 115.0542 0.64
  118.0414 C8H6O+ 1 118.0413 0.33
  119.0492 C8H7O+ 1 119.0491 0.78
  133.0649 C9H9O+ 1 133.0648 0.67
  135.0442 C8H7O2+ 1 135.0441 0.74
  136.052 C8H8O2+ 1 136.0519 0.97
  146.0364 C9H6O2+ 1 146.0362 0.98
  147.0441 C9H7O2+ 1 147.0441 0.49
  163.0385 C9H7O3+ 1 163.039 -2.67
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0386 6987.4 63
  77.0387 4826.2 43
  79.0543 17474.7 158
  80.0621 7618.9 69
  89.0386 3359.2 30
  90.0464 8308.6 75
  91.0543 110220.5 999
  94.0413 4055.3 36
  95.0493 1501.6 13
  103.0543 6623 60
  105.07 6008 54
  107.0492 20894.5 189
  108.0569 5119 46
  115.0543 1931.3 17
  118.0414 19767.5 179
  119.0492 30270.6 274
  133.0649 4187.3 37
  135.0442 9649.8 87
  136.052 23006.7 208
  146.0364 17755.2 160
  147.0441 6305.2 57
  163.0385 1146.7 10
//