ACCESSION: MSBNK-LCSB-LU101904
RECORD_TITLE: 1-(2-Hydroxyethyl)pyrrolidin-2-one; 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 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 2138
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2137
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 3804364.3125
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$SPLASH: splash10-03xr-8900000000-70d94dac18665e22bb05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.26
  53.9975 C2NO+ 1 53.9974 1.18
  55.0543 C4H7+ 1 55.0542 1.34
  56.0495 C3H6N+ 1 56.0495 0.87
  57.0699 C4H9+ 1 57.0699 1.11
  67.0542 C5H7+ 1 67.0542 -0.79
  68.0494 C4H6N+ 1 68.0495 -1.4
  69.0335 C4H5O+ 1 69.0335 -0.29
  69.0698 C5H9+ 1 69.0699 -0.63
  70.0651 C4H8N+ 1 70.0651 -0.78
  71.0492 C4H7O+ 1 71.0491 1.37
  82.0651 C5H8N+ 1 82.0651 0.15
  84.0808 C5H10N+ 1 84.0808 0.63
  86.0602 C4H8NO+ 1 86.06 2.33
  94.0652 C6H8N+ 1 94.0651 0.79
  112.0757 C6H10NO+ 1 112.0757 0.34
  130.0864 C6H12NO2+ 1 130.0863 0.86
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0023 10390.6 9
  53.9975 2054.7 1
  55.0543 2211.6 2
  56.0495 17238.1 16
  57.0699 4952 4
  67.0542 20386.8 19
  68.0494 3258.8 3
  69.0335 693155.2 658
  69.0698 63549.7 60
  70.0651 2569.3 2
  71.0492 11856.6 11
  82.0651 39794.3 37
  84.0808 283246.2 268
  86.0602 1806.7 1
  94.0652 13490.3 12
  112.0757 1052286.2 999
  130.0864 136247.2 129
//