ACCESSION: MSBNK-LCSB-LU015306
RECORD_TITLE: 1-Dodecyl-2-pyrrolidinone; 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 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 10729
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10727
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 36728861.48438
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$SPLASH: splash10-000i-9000000000-c2e70c65d7b72c431a45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.46
  53.9975 C2NO+ 1 53.9974 1.53
  54.01 C3H2O+ 1 54.01 0.56
  55.0543 C4H7+ 1 55.0542 1.06
  57.0699 C4H9+ 1 57.0699 0.78
  58.0652 C3H8N+ 1 58.0651 0.53
  68.0495 C4H6N+ 1 68.0495 -0.34
  69.0335 C4H5O+ 1 69.0335 -0.46
  70.0651 C4H8N+ 1 70.0651 -0.63
  71.0491 C4H7O+ 1 71.0491 -0.52
  71.0855 C5H11+ 1 71.0855 -0.75
  84.0444 C4H6NO+ 1 84.0444 -0.03
  85.1012 C6H13+ 1 85.1012 0.26
  86.06 C4H8NO+ 1 86.06 -0.01
  98.0601 C5H8NO+ 1 98.06 0.63
  99.0679 C5H9NO+ 1 99.0679 0.28
  112.0757 C6H10NO+ 1 112.0757 -0.11
  114.0915 C6H12NO+ 1 114.0913 1.51
  128.107 C7H14NO+ 1 128.107 0.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0023 389544.5 53
  53.9975 43283.2 5
  54.01 8884.6 1
  55.0543 101153.5 13
  57.0699 1234735.6 168
  58.0652 52215.4 7
  68.0495 246268.6 33
  69.0335 1861984.5 254
  70.0651 100325.3 13
  71.0491 17505.4 2
  71.0855 82650.1 11
  84.0444 23241.3 3
  85.1012 12953.7 1
  86.06 7322894.5 999
  98.0601 71028.4 9
  99.0679 14121.7 1
  112.0757 12963.6 1
  114.0915 29004.4 3
  128.107 13283.8 1
//