ACCESSION: MSBNK-LCSB-LU033603
RECORD_TITLE: Oleyl sarcosine; 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 336
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 11464
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11462
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Oleyl sarcosine
CH$NAME: Oleoyl sarcosine
CH$NAME: 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H39NO3
CH$EXACT_MASS: 353.2930
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)N(C)CC(O)=O
CH$IUPAC: InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-
CH$LINK: CAS
110-25-8
CH$LINK: PUBCHEM
CID:6912870
CH$LINK: INCHIKEY
DIOYAVUHUXAUPX-KHPPLWFESA-N
CH$LINK: CHEMSPIDER
5289148
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 21.843 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 354.3003
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3096676.6875
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: splash10-0006-9000000000-91b4d39883e7e6e4ec5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.47
55.0543 C4H7+ 1 55.0542 0.81
57.0335 C3H5O+ 1 57.0335 0.35
57.0699 C4H9+ 1 57.0699 0.74
67.0542 C5H7+ 1 67.0542 0.15
69.0699 C5H9+ 1 69.0699 -0.17
71.0491 C4H7O+ 1 71.0491 -0.22
71.0856 C5H11+ 1 71.0855 1.27
79.0542 C6H7+ 1 79.0542 -0.18
81.0699 C6H9+ 1 81.0699 0.6
83.0855 C6H11+ 1 83.0855 0.25
85.1012 C6H13+ 1 85.1012 0.32
90.055 C3H8NO2+ 1 90.055 0.81
91.0541 C7H7+ 1 91.0542 -1.18
93.0699 C7H9+ 1 93.0699 0.53
95.0856 C7H11+ 1 95.0855 0.65
97.0649 C6H9O+ 1 97.0648 0.63
97.1012 C7H13+ 1 97.1012 0.54
107.0856 C8H11+ 1 107.0855 0.62
109.1013 C8H13+ 1 109.1012 0.75
111.0805 C7H11O+ 1 111.0804 0.61
111.117 C8H15+ 1 111.1168 1.15
121.1013 C9H13+ 1 121.1012 0.62
123.117 C9H15+ 1 123.1168 1.23
135.1169 C10H15+ 1 135.1168 0.21
149.1326 C11H17+ 1 149.1325 1.15
163.1485 C12H19+ 1 163.1481 2.03
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 2093.7 2
55.0543 59794.9 66
57.0335 1870.3 2
57.0699 26406.9 29
67.0542 53593.7 59
69.0699 93999.8 103
71.0491 2560.8 2
71.0856 9440 10
79.0542 27281.6 30
81.0699 59190.7 65
83.0855 69609.5 76
85.1012 5961.4 6
90.055 904115.6 999
91.0541 2791.6 3
93.0699 34273.6 37
95.0856 59601.7 65
97.0649 13341.2 14
97.1012 37001.2 40
107.0856 23816.6 26
109.1013 22805.6 25
111.0805 4550.3 5
111.117 7811 8
121.1013 40325.1 44
123.117 5270.4 5
135.1169 24751.6 27
149.1326 7019.5 7
163.1485 2626.6 2
//
