ACCESSION: MSBNK-LCSB-LU015302
RECORD_TITLE: 1-Dodecyl-2-pyrrolidinone; LC-ESI-QFT; MS2; CE: 30; 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 153
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10773
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10772
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1-Dodecyl-2-pyrrolidinone
CH$NAME: 1-dodecylpyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₁NO
CH$EXACT_MASS: 253.2406
CH$SMILES: CCCCCCCCCCCCN1CCCC1=O
CH$IUPAC: InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3
CH$LINK: CAS 2687-96-9
CH$LINK: PUBCHEM CID:62459
CH$LINK: INCHIKEY NJPQAIBZIHNJDO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56239

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 20.681 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 254.2478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43495270.59375
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$SPLASH: splash10-0udi-0090000000-df0edc0a9cc6ce324860
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.24
  71.0855 C5H11+ 1 71.0855 -0.64
  85.101 C6H13+ 1 85.1012 -1.71
  86.06 C4H8NO+ 1 86.06 -0.36
  98.0596 C5H8NO+ 1 98.06 -4.43
  128.107 C7H14NO+ 1 128.107 0.45
  254.2477 C16H32NO+ 1 254.2478 -0.72
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0699 69144.4 2
  71.0855 60160.1 1
  85.101 32895.6 1
  86.06 1284142.5 40
  98.0596 72014.4 2
  128.107 39754.8 1
  254.2477 32034528 999
//