ACCESSION: MSBNK-LCSB-LU068302
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; LC-ESI-QFT; MS2; CE: 30; 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 683
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 10341
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10339
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: N-Dodecanoyl-N-methylglycine
CH$NAME: N-Lauroylsarcosine
CH$NAME: 2-[dodecanoyl(methyl)amino]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H29NO3
CH$EXACT_MASS: 271.2147
CH$SMILES: CCCCCCCCCCCC(=O)N(C)CC(O)=O
CH$IUPAC: InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)
CH$LINK: CAS
97-78-9
CH$LINK: PUBCHEM
CID:7348
CH$LINK: INCHIKEY
BACYUWVYYTXETD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7071
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 19.710 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 272.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10741082
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: splash10-0006-9000000000-20e640cb84f873126831
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.18
57.0699 C4H9+ 1 57.0699 0.07
67.0542 C5H7+ 1 67.0542 0.09
69.0698 C5H9+ 1 69.0699 -1.1
71.0855 C5H11+ 1 71.0855 -0.47
72.0807 C4H10N+ 1 72.0808 -1.62
74.0965 C4H12N+ 1 74.0964 1.65
81.0699 C6H9+ 1 81.0699 -0.08
83.0855 C6H11+ 1 83.0855 -0.44
85.1012 C6H13+ 1 85.1012 0.09
90.055 C3H8NO2+ 1 90.055 0.16
95.0855 C7H11+ 1 95.0855 0.01
97.1012 C7H13+ 1 97.1012 0.45
99.1168 C7H15+ 1 99.1168 -0.27
109.1012 C8H13+ 1 109.1012 0.21
123.1168 C9H15+ 1 123.1168 -0.61
129.1147 C7H15NO+ 1 129.1148 -0.52
165.1639 C12H21+ 1 165.1638 0.97
171.0805 C12H11O+ 1 171.0804 0.18
172.0369 C10H6NO2+ 1 172.0393 -13.75
183.1744 C12H23O+ 1 183.1743 0.45
186.0526 C11H8NO2+ 1 186.055 -12.41
199.0609 C12H9NO2+ 1 199.0628 -9.56
199.0754 C13H11O2+ 1 199.0754 0.08
200.0682 C12H10NO2+ 1 200.0706 -11.78
226.084 C14H12NO2+ 1 226.0863 -10.12
228.0995 C14H14NO2+ 1 228.1019 -10.58
254.0786 C15H12NO3+ 1 254.0812 -10.22
272.2221 C15H30NO3+ 1 272.222 0.23
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0542 11766.8 3
57.0699 215239 65
67.0542 25717.3 7
69.0698 7112.5 2
71.0855 162797.8 49
72.0807 3935.3 1
74.0965 11286 3
81.0699 43321.9 13
83.0855 55049.6 16
85.1012 130188.6 39
90.055 3281247.2 999
95.0855 166551.9 50
97.1012 22016 6
99.1168 6658.1 2
109.1012 101128.8 30
123.1168 21986.3 6
129.1147 14946.6 4
165.1639 6971.1 2
171.0805 15084.9 4
172.0369 18617.6 5
183.1744 57914.9 17
186.0526 55628 16
199.0609 3463.8 1
199.0754 11960.2 3
200.0682 23740.4 7
226.084 5935.9 1
228.0995 109689.3 33
254.0786 19120 5
272.2221 9622.6 2
//
