ACCESSION: MSBNK-NaToxAq-NA001085
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-4ec09260b70fdc588abb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.17
  95.0492 C6H7O+ 1 95.0491 0.4
  103.0543 C8H7+ 1 103.0542 0.86
  105.07 C8H9+ 1 105.0699 1.21
  115.0543 C9H7+ 1 115.0542 1.07
  119.0492 C8H7O+ 1 119.0491 0.83
  123.0441 C7H7O2+ 1 123.0441 0.73
  131.0492 C9H7O+ 1 131.0491 0.08
  133.0649 C9H9O+ 1 133.0648 1.13
  136.052 C8H8O2+ 1 136.0519 1.09
  137.06 C8H9O2+ 1 137.0597 1.86
  146.0365 C9H6O2+ 1 146.0362 2.03
  147.0442 C9H7O2+ 1 147.0441 0.98
  151.0756 C9H11O2+ 1 151.0754 1.44
  161.0599 C10H9O2+ 1 161.0597 1.16
  164.0476 C9H8O3+ 1 164.0468 4.68
  179.0705 C10H11O3+ 1 179.0703 1.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0543 18130.2 138
  95.0492 3746.1 28
  103.0543 2525.4 19
  105.07 18702.9 142
  115.0543 5417.8 41
  119.0492 53823.8 410
  123.0441 3349.1 25
  131.0492 1437.9 10
  133.0649 35851.3 273
  136.052 3862.8 29
  137.06 2024.4 15
  146.0365 5814.6 44
  147.0442 131017.3 999
  151.0756 2023 15
  161.0599 64436.3 491
  164.0476 1770.9 13
  179.0705 36230.4 276
//