ACCESSION: MSBNK-LCSB-LU015304
RECORD_TITLE: 1-Dodecyl-2-pyrrolidinone; LC-ESI-QFT; MS2; CE: 60; 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 10757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10756
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 33684173.25
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$SPLASH: splash10-000i-9000000000-13976b603f9070892670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.74
  53.9975 C2NO+ 1 53.9974 1.67
  55.0543 C4H7+ 1 55.0542 0.71
  57.0699 C4H9+ 1 57.0699 0.44
  58.0652 C3H8N+ 1 58.0651 0.6
  68.0495 C4H6N+ 1 68.0495 -0.23
  69.0334 C4H5O+ 1 69.0335 -0.79
  70.0651 C4H8N+ 1 70.0651 -0.74
  71.0855 C5H11+ 1 71.0855 -0.96
  84.0443 C4H6NO+ 1 84.0444 -0.57
  85.1012 C6H13+ 1 85.1012 0.08
  86.06 C4H8NO+ 1 86.06 -0.45
  98.06 C5H8NO+ 1 98.06 0.09
  100.0758 C5H10NO+ 1 100.0757 0.84
  114.0914 C6H12NO+ 1 114.0913 0.37
  128.1069 C7H14NO+ 1 128.107 -0.5
  142.1226 C8H16NO+ 1 142.1226 -0.47
  156.1385 C9H18NO+ 1 156.1383 1.21
  170.1541 C10H20NO+ 1 170.1539 0.84
  254.2478 C16H32NO+ 1 254.2478 -0.3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 176147.9 10
  53.9975 30882 1
  55.0543 63968.9 3
  57.0699 2355766.8 139
  58.0652 23115.3 1
  68.0495 146726.4 8
  69.0334 1217100 72
  70.0651 93643.3 5
  71.0855 727274.5 43
  84.0443 22623.3 1
  85.1012 158860.2 9
  86.06 16816724 999
  98.06 302778.9 17
  100.0758 62223.3 3
  114.0914 141904 8
  128.1069 173029.2 10
  142.1226 81563.5 4
  156.1385 31917.2 1
  170.1541 27090.4 1
  254.2478 2104387.2 125
//