ACCESSION: MSBNK-BS-BS001136
RECORD_TITLE: (Z)-3-Hydroxyoctadec-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$NAME: (Z)-3-Hydroxyoctadec-7-enoic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₄O₃
CH$EXACT_MASS: 298.2508
CH$SMILES: C(CC(CCC/C=C\CCCCCCCCCC)O)(=O)O
CH$IUPAC: InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h11-12,17,19H,2-10,13-16H2,1H3,(H,20,21)/b12-11-
CH$LINK: INCHIKEY FDASJJZDUIYPQA-QXMHVHEDSA-N
CH$LINK: PUBCHEM CID:134729022

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$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 1657.8 sec

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

PK$SPLASH: splash10-0002-0090000000-d60d0f59ec0e24085317
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  297.2441 999 999
  297.7888 13 13
  298.2473 213 213
  299.2495 29 29
  353.1996 23 23
  397.1683 38 38
  398.1703 13 13
  617.4764 42 42
  618.4794 19 19
  937.7073 11 11
//