ACCESSION: MSBNK-BS-BS001078
RECORD_TITLE: Palmitic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.08.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Palmitic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₃₂O₂
CH$EXACT_MASS: 256.2402
CH$SMILES: OC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
CH$LINK: COMPTOX DTXSID2021602
CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:985

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8493-1505.14
AC$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 1877.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0091000000-4f6858c1cc0f04cbabf5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  116.9286 14 14
  128.0102 16 16
  255.2334 999 999
  256.2365 147 147
  257.2391 14 14
  267.9277 11 11
  279.0096 44 44
  323.2200 12 12
  355.1584 142 142
  356.1599 38 38
  430.0093 56 56
  431.1917 17 17
  533.4541 25 25
  556.0020 37 37
  587.5068 18 18
  666.0190 16 16
  747.5173 13 13
//