ACCESSION: MSBNK-BS-BS003889
RECORD_TITLE: Behenic 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$NAME: Behenic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₂H₄₄O₂
CH$EXACT_MASS: 340.3341
CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
CH$LINK: CAS 112-85-6
CH$LINK: COMPTOX DTXSID3026930
CH$LINK: INCHIKEY UKMSUNONTOPOIO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8215

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 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$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 2062.2 sec

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

PK$SPLASH: splash10-000i-0009000000-3a6826d318c7e1634120
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  128.0097 1 1
  217.9745 1 1
  248.9606 2 2
  264.9676 23 23
  279.0085 8 8
  280.9641 4 4
  285.9668 11 11
  339.3282 999 999
  340.3311 266 266
  341.3328 36 36
  342.3333 4 4
  353.9536 8 8
  368.9785 5 5
  407.3139 16 16
  408.3201 2 2
  430.0106 5 5
  436.9669 5 5
  439.2552 4 4
  475.2988 4 4
  489.9197 1 1
  490.3251 16 16
  491.3292 5 5
  526.9373 4 4
  556.0020 5 5
  557.9199 2 2
  558.3159 3 3
  594.9243 2 2
  611.2786 3 3
  625.9047 1 1
  626.3027 1 1
//