ACCESSION: MSBNK-NaToxAq-NA001216
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 7.534 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.0703
MS$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$SPLASH: splash10-014m-2900000000-edc82bfb9c638255d6a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.08
  91.0543 C7H7+ 1 91.0542 0.44
  95.0491 C6H7O+ 1 95.0491 -0.61
  103.0542 C8H7+ 1 103.0542 -0.42
  105.0699 C8H9+ 1 105.0699 0.4
  108.057 C7H8O+ 1 108.057 0.12
  115.0544 C9H7+ 1 115.0542 1.42
  118.0414 C8H6O+ 1 118.0413 0.35
  119.0492 C8H7O+ 1 119.0491 0.41
  123.0441 C7H7O2+ 1 123.0441 0.59
  131.0493 C9H7O+ 1 131.0491 1.13
  133.0649 C9H9O+ 1 133.0648 0.45
  135.0444 C8H7O2+ 1 135.0441 2.36
  136.052 C8H8O2+ 1 136.0519 0.56
  137.0594 C8H9O2+ 1 137.0597 -2.55
  146.0363 C9H6O2+ 1 146.0362 0.76
  147.0442 C9H7O2+ 1 147.0441 0.78
  161.0599 C10H9O2+ 1 161.0597 0.96
  164.0464 C9H8O3+ 1 164.0468 -2.2
  179.0704 C10H11O3+ 1 179.0703 0.94
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.0543 3529.6 51
  91.0543 63307.8 927
  95.0491 1985.6 29
  103.0542 5368 78
  105.0699 16426.2 240
  108.057 1885.9 27
  115.0544 4796.4 70
  118.0414 8598.2 125
  119.0492 68217.8 999
  123.0441 2032.5 29
  131.0493 1476.5 21
  133.0649 18897.6 276
  135.0444 2900.3 42
  136.052 20719.5 303
  137.0594 1352.5 19
  146.0363 18243.1 267
  147.0442 38716.2 566
  161.0599 16162.5 236
  164.0464 1836 26
  179.0704 1279.1 18
//