ACCESSION: MSBNK-LCSB-LU121206
RECORD_TITLE: Laurocapram; LC-ESI-QFT; MS2; CE: 90; 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 11050
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11048
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 55871670.64063
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: splash10-0690-9100000000-3583c4999bdd097ce7c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.99
53.0387 C4H5+ 1 53.0386 1.77
53.9975 C2NO+ 1 53.9974 1.06
54.0101 C3H2O+ 1 54.01 1.43
54.0339 C3H4N+ 1 54.0338 0.55
55.0179 C3H3O+ 1 55.0178 0.4
55.0543 C4H7+ 1 55.0542 0.52
56.0495 C3H6N+ 1 56.0495 -0.01
57.0699 C4H9+ 1 57.0699 0.52
58.0652 C3H8N+ 1 58.0651 0.81
65.0386 C5H5+ 1 65.0386 0.14
67.0542 C5H7+ 1 67.0542 0.19
68.0495 C4H6N+ 1 68.0495 0.21
69.0699 C5H9+ 1 69.0699 0.15
70.0652 C4H8N+ 1 70.0651 0.35
71.0491 C4H7O+ 1 71.0491 0.11
71.0855 C5H11+ 1 71.0855 -0.22
72.0444 C3H6NO+ 1 72.0444 0.57
72.0808 C4H10N+ 1 72.0808 0.14
77.0386 C6H5+ 1 77.0386 -0.33
79.0542 C6H7+ 1 79.0542 0.29
80.0495 C5H6N+ 1 80.0495 -0.17
81.0574 C5H7N+ 1 81.0573 0.64
81.0699 C6H9+ 1 81.0699 0.51
83.0852 C6H11+ 1 83.0855 -3.38
84.0808 C5H10N+ 1 84.0808 0.53
85.0648 C5H9O+ 1 85.0648 0.54
86.0964 C5H12N+ 1 86.0964 0.22
94.0413 C6H6O+ 1 94.0413 0.08
94.0651 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.59
96.0808 C6H10N+ 1 96.0808 0.32
97.0649 C6H9O+ 1 97.0648 0.64
98.0965 C6H12N+ 1 98.0964 1
114.0914 C6H12NO+ 1 114.0913 0.56
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0022 594034.5 212
53.0387 171051.8 61
53.9975 99757.3 35
54.0101 18235.1 6
54.0339 43201.5 15
55.0179 312452.7 111
55.0543 759180.2 271
56.0495 47789.4 17
57.0699 1671309.8 598
58.0652 23034.1 8
65.0386 26100.7 9
67.0542 474402.5 169
68.0495 358199.7 128
69.0699 2430831.8 869
70.0652 138553.7 49
71.0491 90270.4 32
71.0855 181241.4 64
72.0444 24190.5 8
72.0808 200312.5 71
77.0386 48804.6 17
79.0542 2791395.2 999
80.0495 50539.6 18
81.0574 161230.1 57
81.0699 57928.1 20
83.0852 8498 3
84.0808 69660.2 24
85.0648 23338.4 8
86.0964 127791.3 45
94.0413 18006.8 6
94.0651 52740.5 18
95.0492 399476.7 142
96.0808 1098873.8 393
97.0649 245102.9 87
98.0965 94591.9 33
114.0914 1445229.2 517
//
