MassBank Record: LU101902

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1-(2-Hydroxyethyl)pyrrolidin-2-one; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU101902
RECORD_TITLE: 1-(2-Hydroxyethyl)pyrrolidin-2-one; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 2137
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2135

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 3318493.875
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$SPLASH: splash10-03e9-1900000000-d0cfd0c6661d0dd4a54d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.15
  57.0698 C4H9+ 1 57.0699 -0.96
  67.0542 C5H7+ 1 67.0542 -0.79
  68.0494 C4H6N+ 1 68.0495 -0.84
  69.0334 C4H5O+ 1 69.0335 -0.95
  69.0698 C5H9+ 1 69.0699 -1.07
  71.049 C4H7O+ 1 71.0491 -1.32
  82.0651 C5H8N+ 1 82.0651 -0.22
  84.0808 C5H10N+ 1 84.0808 -0.19
  94.0651 C6H8N+ 1 94.0651 -0.02
  112.0756 C6H10NO+ 1 112.0757 -0.47
  130.0862 C6H12NO2+ 1 130.0863 -0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0495 5142.1 3
  57.0698 3056.4 2
  67.0542 6141.4 4
  68.0494 2797.4 1
  69.0334 226034.3 149
  69.0698 43159.8 28
  71.049 7576.5 5
  82.0651 11208 7
  84.0808 153812.9 101
  94.0651 4989.2 3
  112.0756 1512337.6 999
  130.0862 695054.9 459
//