ACCESSION: MSBNK-NaToxAq-NA001720
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01ot-0900000000-d11d4e7693fa0d21b44e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.71
  91.0543 C7H7+ 1 91.0542 1.22
  95.0492 C6H7O+ 1 95.0491 1.08
  103.0546 C8H7+ 1 103.0542 3.39
  105.07 C8H9+ 1 105.0699 0.88
  107.0492 C7H7O+ 1 107.0491 0.99
  109.0284 C6H5O2+ 1 109.0284 -0.38
  115.0543 C9H7+ 1 115.0542 0.88
  119.0493 C8H7O+ 1 119.0491 0.95
  123.0442 C7H7O2+ 1 123.0441 0.83
  123.0804 C8H11O+ 1 123.0804 -0.54
  131.0493 C9H7O+ 1 131.0491 0.97
  133.0649 C9H9O+ 1 133.0648 1.08
  135.0441 C8H7O2+ 1 135.0441 0.58
  137.0599 C8H9O2+ 1 137.0597 1.46
  143.0492 C10H7O+ 1 143.0491 0.65
  146.0367 C9H6O2+ 1 146.0362 3.24
  147.0442 C9H7O2+ 1 147.0441 0.85
  149.0597 C9H9O2+ 1 149.0597 -0.06
  151.0755 C9H11O2+ 1 151.0754 1.04
  161.0598 C10H9O2+ 1 161.0597 0.84
  164.0468 C9H8O3+ 1 164.0468 -0.17
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0178 13275 9
  91.0543 5129.1 3
  95.0492 15445.2 10
  103.0546 2049.5 1
  105.07 49873 35
  107.0492 1712.6 1
  109.0284 2703.9 1
  115.0543 14014.2 9
  119.0493 58377.4 41
  123.0442 40617.1 28
  123.0804 3144.4 2
  131.0493 2720 1
  133.0649 197888.7 140
  135.0441 12401.5 8
  137.0599 13082.2 9
  143.0492 2554.9 1
  146.0367 2031.7 1
  147.0442 1410832.5 999
  149.0597 4787.5 3
  151.0755 20596.8 14
  161.0598 1372832.9 972
  164.0468 4724.2 3
//