ACCESSION: MSBNK-LCSB-LU015305
RECORD_TITLE: 1-Dodecyl-2-pyrrolidinone; LC-ESI-QFT; MS2; CE: 75; 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 10715
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10713
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 38003743.5
MS$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$SPLASH: splash10-000i-9000000000-17d5bc7a0f119f1c83de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.32
53.9975 C2NO+ 1 53.9974 0.47
55.0543 C4H7+ 1 55.0542 0.78
57.0699 C4H9+ 1 57.0699 0.58
58.0651 C3H8N+ 1 58.0651 0.34
68.0494 C4H6N+ 1 68.0495 -0.67
69.0334 C4H5O+ 1 69.0335 -0.9
70.0651 C4H8N+ 1 70.0651 -0.74
71.0492 C4H7O+ 1 71.0491 0.77
71.0855 C5H11+ 1 71.0855 -1.07
84.0444 C4H6NO+ 1 84.0444 -0.12
85.1012 C6H13+ 1 85.1012 -0.09
86.06 C4H8NO+ 1 86.06 -0.36
98.06 C5H8NO+ 1 98.06 -0.07
99.0679 C5H9NO+ 1 99.0679 0.12
100.0755 C5H10NO+ 1 100.0757 -1.6
114.0914 C6H12NO+ 1 114.0913 0.71
128.1071 C7H14NO+ 1 128.107 0.57
142.1225 C8H16NO+ 1 142.1226 -1.22
254.2479 C16H32NO+ 1 254.2478 0.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0023 343796 28
53.9975 42529.1 3
55.0543 106818.4 8
57.0699 2057281.6 167
58.0651 45028.4 3
68.0494 211581.8 17
69.0334 1892679.8 154
70.0651 110094.5 8
71.0492 32915.6 2
71.0855 339523 27
84.0444 29361.3 2
85.1012 37737.2 3
86.06 12249324 999
98.06 138225.4 11
99.0679 16411.2 1
100.0755 19023 1
114.0914 63886.7 5
128.1071 64892.1 5
142.1225 17966.7 1
254.2479 93335 7
//
