ACCESSION: MSBNK-LCSB-LU096406
RECORD_TITLE: Nonivamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 964
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9273
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9269
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nonivamide
CH$NAME: N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.1991
CH$SMILES: CCCCCCCCC(=O)NCC1=CC(OC)=C(O)C=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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.928 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7333384.8125
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 2.99.2

PK$SPLASH: splash10-0076-9700000000-921ce9dc01cc00212821
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.92
  53.0387 C4H5+ 1 53.0386 3.04
  55.0179 C3H3O+ 1 55.0178 1.84
  55.0543 C4H7+ 1 55.0542 0.72
  57.0699 C4H9+ 1 57.0699 0.71
  65.0386 C5H5+ 1 65.0386 0.47
  66.0464 C5H6+ 1 66.0464 -0.23
  67.0541 C5H7+ 1 67.0542 -1.35
  71.0855 C5H11+ 1 71.0855 -0.25
  77.0386 C6H5+ 1 77.0386 -0.29
  79.0542 C6H7+ 1 79.0542 -0.2
  81.0699 C6H9+ 1 81.0699 0.62
  88.0758 C4H10NO+ 1 88.0757 1.22
  91.0542 C7H7+ 1 91.0542 0.2
  94.0414 C6H6O+ 1 94.0413 0.61
  95.0492 C6H7O+ 1 95.0491 0.39
  105.0335 C7H5O+ 1 105.0335 0.34
  107.0492 C7H7O+ 1 107.0491 0.48
  109.0648 C7H9O+ 1 109.0648 -0.08
  122.0363 C7H6O2+ 1 122.0362 0.43
  135.0439 C8H7O2+ 1 135.0441 -1.26
  137.0598 C8H9O2+ 1 137.0597 0.58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.023 4185.4 9
  53.0387 15407.2 36
  55.0179 5835.4 13
  55.0543 3084 7
  57.0699 11616 27
  65.0386 22707.6 53
  66.0464 105336.1 246
  67.0541 5701.1 13
  71.0855 2537.9 5
  77.0386 10598.1 24
  79.0542 45359.7 106
  81.0699 22335.7 52
  88.0758 2526.2 5
  91.0542 34436.6 80
  94.0414 426090.7 999
  95.0492 26118.6 61
  105.0335 5859.2 13
  107.0492 14652.5 34
  109.0648 12851.5 30
  122.0363 346639.2 812
  135.0439 3838.8 9
  137.0598 237246.8 556
//