ACCESSION: MSBNK-BGC_Munich-RP024312
RECORD_TITLE: Stearic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 243

CH$NAME: Stearic acid
CH$NAME: octadecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₆O₂
CH$EXACT_MASS: 284.2715
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
CH$LINK: CAS 57-11-4
CH$LINK: CHEBI 28842
CH$LINK: KEGG D00119
CH$LINK: LIPIDMAPS LMFA01010018
CH$LINK: PUBCHEM CID:5281
CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5091
CH$LINK: COMPTOX DTXSID8021642

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.705 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 100.9341
MS$FOCUSED_ION: PRECURSOR_M/Z 283.2643
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-001i-0090000000-e0de7bb31db796569edc
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
283.2636 436 999
//