ACCESSION: MSBNK-LCSB-LU033602
RECORD_TITLE: Oleyl sarcosine; 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 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 11435
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11433
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 2252030.71875
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: splash10-0006-9000000000-6100f4ae891919a369fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.01
57.07 C4H9+ 1 57.0699 2.21
67.0543 C5H7+ 1 67.0542 1.17
69.0699 C5H9+ 1 69.0699 0.27
71.0855 C5H11+ 1 71.0855 -0.34
79.0541 C6H7+ 1 79.0542 -1.92
81.0699 C6H9+ 1 81.0699 0.22
83.0856 C6H11+ 1 83.0855 0.34
85.1013 C6H13+ 1 85.1012 1.22
90.0551 C3H8NO2+ 1 90.055 1.07
93.07 C7H9+ 1 93.0699 1.35
95.0856 C7H11+ 1 95.0855 0.89
97.0649 C6H9O+ 1 97.0648 1.41
97.1013 C7H13+ 1 97.1012 0.93
107.0855 C8H11+ 1 107.0855 0.19
109.1013 C8H13+ 1 109.1012 0.89
111.0808 C7H11O+ 1 111.0804 3.01
111.117 C8H15+ 1 111.1168 1.29
121.1012 C9H13+ 1 121.1012 0.56
123.117 C9H15+ 1 123.1168 1.23
135.1169 C10H15+ 1 135.1168 0.55
149.1324 C11H17+ 1 149.1325 -0.18
163.1483 C12H19+ 1 163.1481 1.29
247.2425 C18H31+ 1 247.242 1.83
265.2531 C18H33O+ 1 265.2526 1.91
354.3009 C21H40NO3+ 1 354.3003 1.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0543 9702 7
57.07 11109.9 8
67.0543 14218.3 10
69.0699 29883.4 21
71.0855 6880.2 4
79.0541 3767.9 2
81.0699 24149.6 17
83.0856 29079.8 21
85.1013 4341.7 3
90.0551 1380403.2 999
93.07 7057.6 5
95.0856 34992.4 25
97.0649 7603.7 5
97.1013 28822.2 20
107.0855 12708.9 9
109.1013 18079.8 13
111.0808 2433 1
111.117 11199 8
121.1012 38196.2 27
123.117 4710.1 3
135.1169 30771.3 22
149.1324 13646.4 9
163.1483 5446.1 3
247.2425 12013.4 8
265.2531 7072.5 5
354.3009 30818.7 22
//
