ACCESSION: MSBNK-BS-BS003909
RECORD_TITLE: Heptadecanoic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.08.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Heptadecanoic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₃₄O₂
CH$EXACT_MASS: 270.2559
CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
CH$LINK: CAS 506-12-7
CH$LINK: COMPTOX DTXSID5021596
CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10465

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8534-1505.2
AC$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 1935.6 sec

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

PK$SPLASH: splash10-014i-0090000000-1e57778151b8b2a05362
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  128.0097 7 7
  248.9737 2 2
  269.2495 999 999
  269.7682 6 6
  270.2525 156 156
  271.2553 17 17
  279.0094 17 17
  337.2353 6 6
  367.1790 3 3
  368.9784 2 2
  369.1742 53 53
  370.1762 15 15
  371.1766 4 4
  420.2474 5 5
  430.0095 29 29
  431.0108 4 4
  431.1935 3 3
//