ACCESSION: MSBNK-NaToxAq-NA001722
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 85%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 7.281 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$SPLASH: splash10-01ot-0900000000-81fd75408f5529c44ec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.19
  91.0543 C7H7+ 1 91.0542 1.06
  95.0493 C6H7O+ 1 95.0491 1.16
  105.0699 C8H9+ 1 105.0699 0.66
  107.049 C7H7O+ 1 107.0491 -1.51
  109.0289 C6H5O2+ 1 109.0284 4.16
  115.0543 C9H7+ 1 115.0542 0.95
  119.0493 C8H7O+ 1 119.0491 1.08
  123.0442 C7H7O2+ 1 123.0441 0.95
  123.0803 C8H11O+ 1 123.0804 -0.98
  131.0493 C9H7O+ 1 131.0491 0.97
  133.0649 C9H9O+ 1 133.0648 1.08
  135.0442 C8H7O2+ 1 135.0441 1.14
  137.0598 C8H9O2+ 1 137.0597 0.9
  143.0494 C10H7O+ 1 143.0491 1.71
  147.0442 C9H7O2+ 1 147.0441 0.85
  149.0599 C9H9O2+ 1 149.0597 1.27
  151.0755 C9H11O2+ 1 151.0754 0.64
  161.0599 C10H9O2+ 1 161.0597 0.94
  164.0471 C9H8O3+ 1 164.0468 1.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0178 24558.9 10
  91.0543 6195.5 2
  95.0493 29534.8 12
  105.0699 80378.7 34
  107.049 2409.5 1
  109.0289 4270.3 1
  115.0543 25058.5 10
  119.0493 92117.2 39
  123.0442 75664.2 32
  123.0803 5801.8 2
  131.0493 5370.4 2
  133.0649 310636.2 132
  135.0442 22418.8 9
  137.0598 21296.5 9
  143.0494 3746.9 1
  147.0442 2344965.2 999
  149.0599 8499.8 3
  151.0755 32479 13
  161.0599 2286576.2 974
  164.0471 6836.9 2
//