ACCESSION: MSBNK-BS-BS001134
RECORD_TITLE: (Z)-3-Hydroxyhexadec-7-enoic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.25)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: (Z)-3-Hydroxyhexadec-7-enoic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₃₀O₃
CH$EXACT_MASS: 270.2195
CH$SMILES: C(CC(CCC/C=C\CCCCCCCC)O)(=O)O
CH$IUPAC: InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h9-10,15,17H,2-8,11-14H2,1H3,(H,18,19)/b10-9-
CH$LINK: INCHIKEY CBHANIXDPMXBGZ-KTKRTIGZSA-N
CH$LINK: PUBCHEM CID:134723174

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$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 1446.6 sec

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

PK$SPLASH: splash10-014i-0090010100-1bd6b8aa4c63a9d13f2a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  187.1335 12 12
  250.1444 22 22
  269.2124 999 999
  270.2155 211 211
  271.2183 32 32
  297.2426 31 31
  337.1987 17 17
  369.1363 37 37
  370.1385 11 11
  445.2587 27 27
  556.0020 50 50
  561.4128 102 102
  562.4152 42 42
  706.3836 14 14
  720.3996 12 12
  731.5302 75 75
  732.5337 34 34
  733.5176 18 18
  853.6130 22 22
  854.6166 12 12
//