ACCESSION: MSBNK-NaToxAq-NA001087
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00kb-1900000000-beaccce20ecd09f86a84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.17
  91.0543 C7H7+ 1 91.0542 1.17
  95.0492 C6H7O+ 1 95.0491 0.89
  103.0545 C8H7+ 1 103.0542 2.34
  105.07 C8H9+ 1 105.0699 1.07
  108.0569 C7H8O+ 1 108.057 -0.43
  115.0544 C9H7+ 1 115.0542 1.6
  118.0413 C8H6O+ 1 118.0413 -0.06
  119.0493 C8H7O+ 1 119.0491 1.02
  123.0443 C7H7O2+ 1 123.0441 1.66
  133.0649 C9H9O+ 1 133.0648 1.01
  135.0441 C8H7O2+ 1 135.0441 0.64
  136.0521 C8H8O2+ 1 136.0519 1.54
  137.0599 C8H9O2+ 1 137.0597 1.75
  146.0365 C9H6O2+ 1 146.0362 1.51
  147.0442 C9H7O2+ 1 147.0441 1.09
  161.0599 C10H9O2+ 1 161.0597 1.45
  164.0472 C9H8O3+ 1 164.0468 2.26
  179.0705 C10H11O3+ 1 179.0703 1.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  79.0543 2541.1 30
  91.0543 42027.7 510
  95.0492 2285 27
  103.0545 4024.1 48
  105.07 19989.8 242
  108.0569 1162.1 14
  115.0544 4450.5 54
  118.0413 4464.6 54
  119.0493 69043 838
  123.0443 3219.7 39
  133.0649 29073.6 353
  135.0441 1276.2 15
  136.0521 13381.5 162
  137.0599 2858.6 34
  146.0365 13449.9 163
  147.0442 82227.4 999
  161.0599 37884.6 460
  164.0472 3148 38
  179.0705 7422.3 90
//