ACCESSION: MSBNK-LCSB-LU086505
RECORD_TITLE: N-Octyl-2-pyrrolidone; LC-ESI-QFT; MS2; CE: 75; 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 9664
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9663
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 65130288.15625
MS$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$SPLASH: splash10-000i-9000000000-990d72a9b5176aaf0520
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.38
53.9975 C2NO+ 1 53.9974 1
54.01 C3H2O+ 1 54.01 -0.33
55.0543 C4H7+ 1 55.0542 0.51
57.0699 C4H9+ 1 57.0699 0.01
58.0651 C3H8N+ 1 58.0651 0.34
68.0494 C4H6N+ 1 68.0495 -0.7
69.0335 C4H5O+ 1 69.0335 -0.54
70.0651 C4H8N+ 1 70.0651 -0.31
71.0491 C4H7O+ 1 71.0491 -0.68
71.0855 C5H11+ 1 71.0855 -0.58
84.0444 C4H6NO+ 1 84.0444 0.47
86.06 C4H8NO+ 1 86.06 -0.37
98.0601 C5H8NO+ 1 98.06 0.2
100.0758 C5H10NO+ 1 100.0757 0.71
114.0914 C6H12NO+ 1 114.0913 0.27
128.1069 C7H14NO+ 1 128.107 -0.66
142.1229 C8H16NO+ 1 142.1226 1.81
198.1853 C12H24NO+ 1 198.1852 0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0022 438173.2 25
53.9975 66097.6 3
54.01 18699.9 1
55.0543 106945.5 6
57.0699 2730796.2 158
58.0651 46897.9 2
68.0494 247292.8 14
69.0335 2133029.8 124
70.0651 79368 4
71.0491 33904.9 1
71.0855 654318.9 38
84.0444 31804.3 1
86.06 17170106 999
98.0601 117747.4 6
100.0758 25648.4 1
114.0914 104444.3 6
128.1069 93724.4 5
142.1229 36636 2
198.1853 730572.2 42
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