ACCESSION: MSBNK-LCSB-LU033601
RECORD_TITLE: Oleyl sarcosine; LC-ESI-QFT; MS2; CE: 15; 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 11483
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11482
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 3232085.875
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: splash10-0f6x-9006000000-3da68d23cd7483430065
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.5
90.055 C3H8NO2+ 1 90.055 0.64
95.0856 C7H11+ 1 95.0855 0.89
97.1013 C7H13+ 1 97.1012 1.25
121.1013 C9H13+ 1 121.1012 1.25
135.1171 C10H15+ 1 135.1168 1.68
149.1323 C11H17+ 1 149.1325 -1.31
247.242 C18H31+ 1 247.242 -0.03
265.2525 C18H33O+ 1 265.2526 -0.16
354.3005 C21H40NO3+ 1 354.3003 0.64
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
81.0699 2628.5 1
90.055 1419413.9 999
95.0856 4236.9 2
97.1013 2115.6 1
121.1013 6068.6 4
135.1171 4549.9 3
149.1323 3374.5 2
247.242 11155 7
265.2525 17503 12
354.3005 998963.6 703
//
