ACCESSION: MSBNK-NaToxAq-NA001602
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 7.411 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$SPLASH: splash10-01ot-0900000000-9179f8bd89459c594c73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.31
  91.0544 C7H7+ 1 91.0542 2.16
  95.0493 C6H7O+ 1 95.0491 1.53
  105.0701 C8H9+ 1 105.0699 1.72
  107.0491 C7H7O+ 1 107.0491 -0.15
  109.0283 C6H5O2+ 1 109.0284 -1.04
  115.0544 C9H7+ 1 115.0542 1.42
  119.0494 C8H7O+ 1 119.0491 1.88
  123.0443 C7H7O2+ 1 123.0441 1.76
  123.0806 C8H11O+ 1 123.0804 1.25
  133.065 C9H9O+ 1 133.0648 1.9
  135.0442 C8H7O2+ 1 135.0441 1.37
  137.06 C8H9O2+ 1 137.0597 2.24
  143.0488 C10H7O+ 1 143.0491 -2.46
  146.0363 C9H6O2+ 1 146.0362 0.48
  147.0443 C9H7O2+ 1 147.0441 1.63
  149.06 C9H9O2+ 1 149.0597 2.22
  151.0756 C9H11O2+ 1 151.0754 1.46
  161.06 C10H9O2+ 1 161.0597 1.77
  164.0475 C9H8O3+ 1 164.0468 4.39
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0179 8906.7 9
  91.0544 1457.8 1
  95.0493 11205.3 12
  105.0701 28004 30
  107.0491 1189.2 1
  109.0283 2494.7 2
  115.0544 9535.5 10
  119.0494 34199.4 36
  123.0443 29489.6 31
  123.0806 3551.5 3
  133.065 120461.3 129
  135.0442 8032 8
  137.06 7891.4 8
  143.0488 1314.2 1
  146.0363 1758.4 1
  147.0443 930788.2 999
  149.06 2573.3 2
  151.0756 15112.4 16
  161.06 925161.6 992
  164.0475 2799.3 3
//