MassBank Record: BS003932



 Stearic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003932
RECORD_TITLE: Stearic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.08.22)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Stearic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H36O2 CH$EXACT_MASS: 284.2715 CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H] CH$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$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N CH$LINK: CAS 57-11-4 CH$LINK: COMPTOX DTXSID8021642
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0095 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8436-1505.03 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1971.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 283.2647 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-55efcdc9c7bfd521ef5a PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 263.2384 3 3 265.2538 33 33 266.2591 4 4 283.2647 999 999 283.3087 3 3 284.2674 178 178 285.2700 10 10 309.2451 2 2 630.8229 2 2 705.7520 2 2 867.8809 2 2 1014.2543 3 3 1019.8428 2 2 1153.2799 2 2 1187.7324 2 2 1240.9136 3 3 1277.4769 3 3 1288.8289 3 3 1320.2375 3 3 1373.4257 3 3 1397.6549 2 2 1427.9182 3 3 1482.1078 2 2 1482.3739 3 3 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)