MassBank Record: LU090056

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(E)-Hexadec-9-enoic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU090056
RECORD_TITLE: (E)-Hexadec-9-enoic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 900
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5949
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5948

CH$NAME: (E)-Hexadec-9-enoic acid
CH$NAME: 9-Hexadecenoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H30O2
CH$EXACT_MASS: 254.2246
CH$SMILES: CCCCCC\C=C\CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
CH$LINK: CAS 373-49-9
CH$LINK: CHEBI 59265
CH$LINK: LIPIDMAPS LMFA01030057
CH$LINK: PUBCHEM CID:5282745
CH$LINK: INCHIKEY SECPZKHBENQXJG-BQYQJAHWSA-N
CH$LINK: CHEMSPIDER 4445872

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 21.396 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 253.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1983940.09375
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$SPLASH: splash10-03xr-9100000000-753b931fdaad64d31b10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 1.16
  65.0033 C4HO- 1 65.0033 -0.03
  101.0396 C8H5- 1 101.0397 -1.17
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  63.0241 6704.8 999
  65.0033 3782.7 563
  101.0396 1465.5 218
//