ACCESSION: MSBNK-NaToxAq-NA001965
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.426 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.07
MS$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$SPLASH: splash10-01ot-0900000000-618ae33705f4002750fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.42
  91.0542 C7H7+ 1 91.0542 -0.74
  95.0492 C6H7O+ 1 95.0491 0.84
  105.0699 C8H9+ 1 105.0699 0.51
  115.0543 C9H7+ 1 115.0542 0.58
  119.0492 C8H7O+ 1 119.0491 0.61
  123.0442 C7H7O2+ 1 123.0441 0.81
  123.0807 C8H11O+ 1 123.0804 1.92
  131.0495 C9H7O+ 1 131.0491 3.08
  133.0649 C9H9O+ 1 133.0648 0.72
  135.0442 C8H7O2+ 1 135.0441 1.22
  137.0597 C8H9O2+ 1 137.0597 -0.16
  143.0498 C10H7O+ 1 143.0491 4.29
  147.0441 C9H7O2+ 1 147.0441 0.48
  149.0596 C9H9O2+ 1 149.0597 -0.55
  151.0754 C9H11O2+ 1 151.0754 0.57
  161.0598 C10H9O2+ 1 161.0597 0.63
  164.0473 C9H8O3+ 1 164.0468 3.29
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0178 6822.8 8
  91.0542 1459.3 1
  95.0492 10722.6 13
  105.0699 22869.3 29
  115.0543 7215.7 9
  119.0492 31375.1 40
  123.0442 23714.9 30
  123.0807 2700.4 3
  131.0495 1958.4 2
  133.0649 97453.9 124
  135.0442 7315.7 9
  137.0597 6122.7 7
  143.0498 1278 1
  147.0441 780812.2 999
  149.0596 1430.4 1
  151.0754 13706.3 17
  161.0598 774928.7 991
  164.0473 2465.7 3
//