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

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$LINK: CAS 57-11-4
CH$LINK: COMPTOX DTXSID8021642
CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281

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
//