ACCESSION: MSBNK-LCSB-LU101901
RECORD_TITLE: 1-(2-Hydroxyethyl)pyrrolidin-2-one; LC-ESI-QFT; MS2; CE: 15; 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 2116
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2114
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 1534886.625
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$SPLASH: splash10-03e9-1900000000-633119c8d313e15d8f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.68
  57.0699 C4H9+ 1 57.0699 -0.36
  67.0541 C5H7+ 1 67.0542 -1.92
  69.0334 C4H5O+ 1 69.0335 -1.06
  69.0698 C5H9+ 1 69.0699 -0.74
  70.0651 C4H8N+ 1 70.0651 -1
  71.0491 C4H7O+ 1 71.0491 -1.21
  72.0443 C3H6NO+ 1 72.0444 -1.24
  82.0651 C5H8N+ 1 82.0651 -0.41
  84.0808 C5H10N+ 1 84.0808 -0.19
  94.0652 C6H8N+ 1 94.0651 0.55
  112.0756 C6H10NO+ 1 112.0757 -0.41
  130.0863 C6H12NO2+ 1 130.0863 0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0496 2470.2 2
  57.0699 2725.1 2
  67.0541 4068.5 3
  69.0334 174846.4 150
  69.0698 33753.7 28
  70.0651 1809.1 1
  71.0491 5295.5 4
  72.0443 2136.6 1
  82.0651 7772.7 6
  84.0808 123724.7 106
  94.0652 5832.8 5
  112.0756 1163268.9 999
  130.0863 553802.8 475
//