ACCESSION: MSBNK-BS-BS004016
RECORD_TITLE: 9-Trans-Palmitelaidic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.10.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 9-Trans-Palmitelaidic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₃₀O₂
CH$EXACT_MASS: 254.2246
CH$SMILES: 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]
CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
CH$LINK: CAS 10030-73-6
CH$LINK: COMPTOX DTXSID7021603
CH$LINK: INCHIKEY SECPZKHBENQXJG-BQYQJAHWSA-N
CH$LINK: PUBCHEM CID:5282745

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 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8498-1505.11
AC$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 1761.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 253.2167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-1590500110-437a071e7d08786be604
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  253.2167 999 999
  713.3187 161 161
  856.4864 158 158
  1022.3206 189 189
  1115.5720 206 206
  1119.5393 171 171
  1128.1027 166 166
  1195.5475 150 150
  1242.5970 176 176
  1450.0496 161 161
  1486.5741 163 163
  1489.7284 168 168
  1489.7843 168 168
//