ACCESSION: MSBNK-CASMI_2016-SM817801
RECORD_TITLE: Cinnamamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8178

CH$NAME: Cinnamamide
CH$NAME: (E)-3-phenylprop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉NO
CH$EXACT_MASS: 147.06841
CH$SMILES: NC(=O)\C=C\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
CH$LINK: CAS 621-79-4
CH$LINK: CHEBI 23246
CH$LINK: PUBCHEM CID:5273472
CH$LINK: INCHIKEY APEJMQOBVMLION-VOTSOKGWSA-N
CH$LINK: CHEMSPIDER 4437896

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.621 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 148.0754
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0757
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 2.3.1

PK$SPLASH: splash10-001i-0900000000-5d2635f7321c7340e422
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.5
  79.0542 C6H7+ 1 79.0542 0.14
  95.0491 C6H7O+ 1 95.0491 -0.53
  102.0462 C8H6+ 1 102.0464 -1.59
  103.0542 C8H7+ 1 103.0542 -0.4
  105.0698 C8H9+ 1 105.0699 -0.39
  106.0651 C7H8N+ 1 106.0651 -0.36
  130.0652 C9H8N+ 1 130.0651 0.28
  131.0491 C9H7O+ 1 131.0491 -0.5
  148.0756 C9H10NO+ 1 148.0757 -0.65
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0388 219706.5 4
  79.0542 138932.1 2
  95.0491 51870.7 1
  102.0462 54460.9 1
  103.0542 10759963 215
  105.0698 2948063.5 58
  106.0651 646152.2 12
  130.0652 128721.1 2
  131.0491 49947236 999
  148.0756 19728706 394
//