ACCESSION: MSBNK-LCSB-LU086504
RECORD_TITLE: N-Octyl-2-pyrrolidone; 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 865
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9685
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9683
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: N-Octyl-2-pyrrolidone
CH$NAME: 1-octylpyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H23NO
CH$EXACT_MASS: 197.1780
CH$SMILES: CCCCCCCCN1CCCC1=O
CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
CH$LINK: CAS
2687-94-7
CH$LINK: PUBCHEM
CID:3033871
CH$LINK: INCHIKEY
WPPOGHDFAVQKLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2298449
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.547 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53085625.71875
MS$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$SPLASH: splash10-000i-9200000000-bb15bd6cfd47a794d836
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.23
53.9975 C2NO+ 1 53.9974 0.86
55.0542 C4H7+ 1 55.0542 -1.15
57.0699 C4H9+ 1 57.0699 0.01
58.0651 C3H8N+ 1 58.0651 -0.31
68.0494 C4H6N+ 1 68.0495 -0.59
69.0334 C4H5O+ 1 69.0335 -0.65
70.0651 C4H8N+ 1 70.0651 0.34
71.0855 C5H11+ 1 71.0855 -0.47
86.06 C4H8NO+ 1 86.06 -0.37
98.06 C5H8NO+ 1 98.06 -0.03
100.0757 C5H10NO+ 1 100.0757 0.33
114.0914 C6H12NO+ 1 114.0913 0.4
128.107 C7H14NO+ 1 128.107 -0.19
142.1226 C8H16NO+ 1 142.1226 -0.44
156.1385 C9H18NO+ 1 156.1383 1.12
198.1853 C12H24NO+ 1 198.1852 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0022 242514.7 10
53.9975 42158.9 1
55.0542 51427.5 2
57.0699 3251416.8 135
58.0651 28242 1
68.0494 135530.3 5
69.0334 1442069.8 59
70.0651 80483.5 3
71.0855 1562509.1 64
86.06 24046506 999
98.06 281678.8 11
100.0757 71541.8 2
114.0914 225622.5 9
128.107 247741.3 10
142.1226 103783 4
156.1385 33843.5 1
198.1853 6316885.5 262
//
