MassBank Record: MSBNK-LCSB-LU101903
ACCESSION: MSBNK-LCSB-LU101903
RECORD_TITLE: 1-(2-Hydroxyethyl)pyrrolidin-2-one; 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 1019
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 2145
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2144
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 1-(2-Hydroxyethyl)pyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H11NO2
CH$EXACT_MASS: 129.0790
CH$SMILES: OCCN1CCCC1=O
CH$IUPAC: InChI=1S/C6H11NO2/c8-5-4-7-3-1-2-6(7)9/h8H,1-5H2
CH$LINK: CAS
3445-11-2
CH$LINK: PUBCHEM
CID:76980
CH$LINK: INCHIKEY
WDQFELCEOPFLCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
69427
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 4.089 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 130.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2845450
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: splash10-03di-3900000000-2d15b850c8d353bc5013
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.27
56.0496 C3H6N+ 1 56.0495 1.55
57.07 C4H9+ 1 57.0699 1.32
67.0542 C5H7+ 1 67.0542 -0.56
69.0335 C4H5O+ 1 69.0335 -0.4
69.0698 C5H9+ 1 69.0699 -0.63
71.0491 C4H7O+ 1 71.0491 0.08
72.0443 C3H6NO+ 1 72.0444 -0.82
82.0651 C5H8N+ 1 82.0651 0.24
84.0808 C5H10N+ 1 84.0808 0.45
94.0653 C6H8N+ 1 94.0651 1.6
95.049 C6H7O+ 1 95.0491 -1.7
112.0757 C6H10NO+ 1 112.0757 0.27
130.0863 C6H12NO2+ 1 130.0863 0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
53.0024 3377.1 2
56.0496 6719.2 4
57.07 2200.5 1
67.0542 7970 5
69.0335 371889.6 250
69.0698 60295.4 40
71.0491 10069.1 6
72.0443 2813.2 1
82.0651 18423.5 12
84.0808 211323.2 142
94.0653 11066.6 7
95.049 2832.6 1
112.0757 1483660.8 999
130.0863 441240.2 297
//