ACCESSION: MSBNK-LCSB-LU033606
RECORD_TITLE: Oleyl sarcosine; LC-ESI-QFT; MS2; CE: 90; 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 11393
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11388
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2916944.734375
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: splash10-0aor-9000000000-ee1917d1917aa42ac418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.19
53.0387 C4H5+ 1 53.0386 1.47
55.0543 C4H7+ 1 55.0542 0.94
57.0699 C4H9+ 1 57.0699 0.61
65.0386 C5H5+ 1 65.0386 0.99
67.0542 C5H7+ 1 67.0542 -0.3
69.0699 C5H9+ 1 69.0699 0.27
79.0542 C6H7+ 1 79.0542 0.21
81.0699 C6H9+ 1 81.0699 0.6
83.0855 C6H11+ 1 83.0855 -0.31
90.055 C3H8NO2+ 1 90.055 0.81
91.0543 C7H7+ 1 91.0542 1.34
93.0699 C7H9+ 1 93.0699 0.7
95.049 C6H7O+ 1 95.0491 -1.1
95.0856 C7H11+ 1 95.0855 0.89
97.065 C6H9O+ 1 97.0648 1.96
107.0857 C8H11+ 1 107.0855 1.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0023 13307.4 75
53.0387 10461.5 59
55.0543 175894.5 999
57.0699 15204.7 86
65.0386 6324.3 35
67.0542 88774.9 504
69.0699 52813.3 299
79.0542 48051.4 272
81.0699 44117.6 250
83.0855 12221.7 69
90.055 42104.5 239
91.0543 17361.2 98
93.0699 23860.9 135
95.049 9966.9 56
95.0856 15393.8 87
97.065 5411.6 30
107.0857 5224.4 29
//
