ACCESSION: MSBNK-LCSB-LU121203
RECORD_TITLE: Laurocapram; LC-ESI-QFT; MS2; CE: 45; 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 1212
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 11096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11095
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Laurocapram
CH$NAME: 1-dodecylazepan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H35NO
CH$EXACT_MASS: 281.2719
CH$SMILES: CCCCCCCCCCCCN1CCCCCC1=O
CH$IUPAC: InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
CH$LINK: CAS
59227-89-3
CH$LINK: KEGG
D04678
CH$LINK: PUBCHEM
CID:42981
CH$LINK: INCHIKEY
AXTGDCSMTYGJND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
39176
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 21.255 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53227144.79687
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: splash10-01q9-2490000000-31e26b691f955075716c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.2
55.0542 C4H7+ 1 55.0542 -0.52
57.0699 C4H9+ 1 57.0699 0.06
67.0543 C5H7+ 1 67.0542 0.64
68.0495 C4H6N+ 1 68.0495 -0.35
69.0698 C5H9+ 1 69.0699 -0.4
71.0855 C5H11+ 1 71.0855 -0.33
72.0807 C4H10N+ 1 72.0808 -0.71
79.0542 C6H7+ 1 79.0542 -0.28
81.0698 C6H9+ 1 81.0699 -0.62
84.0807 C5H10N+ 1 84.0808 -1.1
85.1012 C6H13+ 1 85.1012 -0.1
86.0964 C5H12N+ 1 86.0964 -0.57
96.0808 C6H10N+ 1 96.0808 -0.08
97.0648 C6H9O+ 1 97.0648 0.56
98.0964 C6H12N+ 1 98.0964 0.07
110.0964 C7H12N+ 1 110.0964 -0.01
114.0914 C6H12NO+ 1 114.0913 0.09
126.0911 C7H12NO+ 1 126.0913 -1.63
128.1069 C7H14NO+ 1 128.107 -0.42
142.1227 C8H16NO+ 1 142.1226 0.11
156.1382 C9H18NO+ 1 156.1383 -0.42
170.1541 C10H20NO+ 1 170.1539 1.19
184.2059 C12H26N+ 1 184.206 -0.57
186.2217 C12H28N+ 1 186.2216 0.46
254.2839 C17H36N+ 1 254.2842 -1.29
264.2686 C18H34N+ 1 264.2686 0.1
280.2636 C18H34NO+ 1 280.2635 0.39
282.2791 C18H36NO+ 1 282.2791 -0.23
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 65451.6 2
55.0542 82788.1 3
57.0699 1553071.4 66
67.0543 68037.7 2
68.0495 132436.3 5
69.0698 1106942.1 47
71.0855 920733.6 39
72.0807 66371.1 2
79.0542 1189878.4 51
81.0698 103875.4 4
84.0807 42476.3 1
85.1012 316658.2 13
86.0964 67788.5 2
96.0808 1650161.6 70
97.0648 309618.6 13
98.0964 140658 6
110.0964 39624 1
114.0914 11921941 511
126.0911 103319.4 4
128.1069 273773.8 11
142.1227 125617.2 5
156.1382 107781.2 4
170.1541 52786.9 2
184.2059 144401.9 6
186.2217 52671.7 2
254.2839 43091.2 1
264.2686 192446.2 8
280.2636 27006.8 1
282.2791 23262702 999
//
