ACCESSION: MSBNK-LCSB-LU033605
RECORD_TITLE: Oleyl sarcosine; LC-ESI-QFT; MS2; CE: 75; 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 11413
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11410
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2193705.9375
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$SPLASH: splash10-066u-9000000000-4f10f861bf6f84119096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.04
  53.0386 C4H5+ 1 53.0386 0.17
  55.0543 C4H7+ 1 55.0542 0.46
  57.0335 C3H5O+ 1 57.0335 -0.45
  57.0699 C4H9+ 1 57.0699 0.21
  65.0385 C5H5+ 1 65.0386 -0.42
  67.0542 C5H7+ 1 67.0542 -0.53
  69.0699 C5H9+ 1 69.0699 -0.28
  79.0542 C6H7+ 1 79.0542 -0.18
  81.0699 C6H9+ 1 81.0699 0.22
  83.0856 C6H11+ 1 83.0855 0.43
  90.055 C3H8NO2+ 1 90.055 0.39
  91.0542 C7H7+ 1 91.0542 -0.67
  93.0699 C7H9+ 1 93.0699 0.29
  95.0491 C6H7O+ 1 95.0491 -0.7
  95.0856 C7H11+ 1 95.0855 0.33
  97.0649 C6H9O+ 1 97.0648 0.79
  97.101 C7H13+ 1 97.1012 -1.97
  107.0856 C8H11+ 1 107.0855 0.54
  109.1012 C8H13+ 1 109.1012 -0.09
  121.1013 C9H13+ 1 121.1012 1.25
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0022 7075.3 56
  53.0386 7914.8 63
  55.0543 124422.9 999
  57.0335 1841.7 14
  57.0699 17835.1 143
  65.0385 3555.5 28
  67.0542 75599.1 606
  69.0699 70339.5 564
  79.0542 43091.1 345
  81.0699 44398.8 356
  83.0856 20226.8 162
  90.055 113234.5 909
  91.0542 11547.3 92
  93.0699 28100.4 225
  95.0491 4888.2 39
  95.0856 25496.3 204
  97.0649 7332.7 58
  97.101 2322.7 18
  107.0856 8526.2 68
  109.1012 4085.1 32
  121.1013 4209.7 33
//