ACCESSION: MSBNK-LCSB-LU096403
RECORD_TITLE: Nonivamide; LC-ESI-QFT; MS2; CE: 45; 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 9286
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9284
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9082600.5
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$SPLASH: splash10-000i-0900000000-821c1fef436035e19d38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.38
  67.0542 C5H7+ 1 67.0542 -1.01
  71.0855 C5H11+ 1 71.0855 -0.36
  79.0542 C6H7+ 1 79.0542 0.28
  81.0699 C6H9+ 1 81.0699 0.34
  88.0756 C4H10NO+ 1 88.0757 -0.6
  91.0542 C7H7+ 1 91.0542 -0.05
  94.0414 C6H6O+ 1 94.0413 0.45
  102.0913 C5H12NO+ 1 102.0913 -0.31
  107.0493 C7H7O+ 1 107.0491 1.2
  109.0649 C7H9O+ 1 109.0648 0.97
  122.0362 C7H6O2+ 1 122.0362 -0.44
  123.117 C9H15+ 1 123.1168 1.25
  137.0598 C8H9O2+ 1 137.0597 0.58
  141.1274 C9H17O+ 1 141.1274 0.03
  158.1541 C9H20NO+ 1 158.1539 0.79
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 24322.3 17
  67.0542 6392.8 4
  71.0855 25715.6 18
  79.0542 5669.3 3
  81.0699 15034.1 10
  88.0756 5248.4 3
  91.0542 4554.5 3
  94.0414 6591.8 4
  102.0913 2439.2 1
  107.0493 3885.8 2
  109.0649 13193.3 9
  122.0362 32812.8 23
  123.117 3657 2
  137.0598 1416434.8 999
  141.1274 10507.2 7
  158.1541 31818.8 22
//