ACCESSION: MSBNK-LCSB-LU068303
RECORD_TITLE: N-Dodecanoyl-N-methylglycine; 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 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 10331
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10326
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 8410086.078125
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-d4139c43728b6228bf31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.24
55.0542 C4H7+ 1 55.0542 -0.04
57.0699 C4H9+ 1 57.0699 -0.06
58.0652 C3H8N+ 1 58.0651 0.74
67.0542 C5H7+ 1 67.0542 -0.7
69.0699 C5H9+ 1 69.0699 0
71.0855 C5H11+ 1 71.0855 -0.69
72.0808 C4H10N+ 1 72.0808 -0.35
74.0963 C4H12N+ 1 74.0964 -1.33
81.0699 C6H9+ 1 81.0699 0.11
83.0855 C6H11+ 1 83.0855 -0.62
85.1012 C6H13+ 1 85.1012 0.01
90.055 C3H8NO2+ 1 90.055 0.07
93.07 C7H9+ 1 93.0699 1.45
95.0855 C7H11+ 1 95.0855 0.01
97.1012 C7H13+ 1 97.1012 0.69
109.1012 C8H13+ 1 109.1012 0.28
114.0915 C6H12NO+ 1 114.0913 1.14
117.0575 C8H7N+ 1 117.0573 1.9
123.1167 C9H15+ 1 123.1168 -0.99
128.1073 C7H14NO+ 1 128.107 2.67
129.1151 C7H15NO+ 1 129.1148 2.32
130.0652 C9H8N+ 1 130.0651 0.6
143.0857 C11H11+ 1 143.0855 1.51
158.0963 C11H12N+ 1 158.0964 -0.56
159.1043 C11H13N+ 1 159.1043 0.33
171.0804 C12H11O+ 1 171.0804 -0.08
174.0528 C10H8NO2+ 1 174.055 -12.24
186.0526 C11H8NO2+ 1 186.055 -12.82
198.0526 C12H8NO2+ 1 198.055 -11.8
199.0604 C12H9NO2+ 1 199.0628 -11.94
200.0321 C11H6NO3+ 1 200.0342 -10.67
200.068 C12H10NO2+ 1 200.0706 -12.92
212.0679 C13H10NO2+ 1 212.0706 -12.68
213.0761 C13H11NO2+ 1 213.0784 -10.95
226.0478 C13H8NO3+ 1 226.0499 -9.2
226.0832 C14H12NO2+ 1 226.0863 -13.42
228.0994 C14H14NO2+ 1 228.1019 -10.84
254.0792 C15H12NO3+ 1 254.0812 -7.81
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
53.0023 9915 5
55.0542 41235.7 21
57.0699 491934.9 259
58.0652 9139.3 4
67.0542 77410.3 40
69.0699 17265.5 9
71.0855 238063.5 125
72.0808 4295.8 2
74.0963 7607.6 4
81.0699 74334.7 39
83.0855 42285 22
85.1012 122643.3 64
90.055 1891752.8 999
93.07 2482.1 1
95.0855 183685 97
97.1012 17982.5 9
109.1012 72656.4 38
114.0915 5513 2
117.0575 2780.3 1
123.1167 9463.8 4
128.1073 2509.2 1
129.1151 4849.8 2
130.0652 4903.3 2
143.0857 2353.9 1
158.0963 3331.8 1
159.1043 3853.6 2
171.0804 26015.2 13
174.0528 7081 3
186.0526 58628.9 30
198.0526 11347.5 5
199.0604 5514.9 2
200.0321 7282.2 3
200.068 17834.5 9
212.0679 2442.2 1
213.0761 4954 2
226.0478 5306.4 2
226.0832 4164.7 2
228.0994 30051.8 15
254.0792 6328.5 3
//
