ACCESSION: MSBNK-CASMI_2016-SM833501
RECORD_TITLE: Nonivamide; 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 8335

CH$NAME: Nonivamide
CH$NAME: N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.19909
CH$SMILES: CCCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1
CH$IUPAC: InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
CH$LINK: CAS 630-63-7
CH$LINK: CHEBI 46936
CH$LINK: KEGG D08282
CH$LINK: PUBCHEM CID:2998
CH$LINK: INCHIKEY RGOVYLWUIBMPGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2891
CH$LINK: COMPTOX DTXSID1034769

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 11.829 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.2063
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
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$SPLASH: splash10-000i-0900000000-8458eb835ff534a3139b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.82
  71.0857 C5H11+ 1 71.0855 2.15
  81.0699 C6H9+ 1 81.0699 0.18
  91.0543 C7H7+ 1 91.0542 0.75
  94.0414 C6H6O+ 1 94.0413 0.61
  122.0363 C7H6O2+ 1 122.0362 0.69
  137.0597 C8H9O2+ 1 137.0597 0.26
  141.1274 C9H17O+ 1 141.1274 0.03
  158.1541 C9H20NO+ 1 158.1539 0.81
  170.1539 C10H20NO+ 1 170.1539 -0.26
  294.2064 C17H28NO3+ 1 294.2064 0.25
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0701 218717.9 7
  71.0857 314259.4 10
  81.0699 88727.6 2
  91.0543 52112.7 1
  94.0414 230725.1 7
  122.0363 923676.7 30
  137.0597 30740426 999
  141.1274 666380.4 21
  158.1541 342466.5 11
  170.1539 261876 8
  294.2064 505382.6 16
//