ACCESSION: MSBNK-BS-BS004019
RECORD_TITLE: Pinolenic acid; LC-ESI-QTOF; MS2; CE:20 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$NAME: Pinolenic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.2246
CH$SMILES: C(C(C(C(C(/C(=C(\C(/C(=C(\C(C(/C(=C(\C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])/[H])/[H])([H])[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-
CH$LINK: CAS 16833-54-8
CH$LINK: COMPTOX DTXSID00895852
CH$LINK: INCHIKEY HXQHFNIKBKZGRP-URPRIDOGSA-N
CH$LINK: PUBCHEM CID:5312495

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.85-1505.12
AC$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 1705.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 277.2181
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0090000000-7bb2263a02896b5ac224
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  259.2069 21 21
  277.2181 999 999
  278.2213 169 169
//