ACCESSION: MSBNK-Chubu_Univ-UT002091
RECORD_TITLE: Phosphatidylcholine lyso 20:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 3.52; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylcholine lyso 20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₂₈H₅₆NO₇P
CH$EXACT_MASS: 549.37944
CH$SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19-
CH$LINK: INCHIKEY IDRKESNUEGURSD-VXPUYCOJSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.50 min (in paper: 3.6 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 608.39
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0000090000-a9d6bfd7180f8e85bb6a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  309.18 1 [fa(20:1)-H]- 309.2793554319 -320 C20H37O2-
  534.11 1 [PC(lyso,20:1)-CH3]- 534.3559645712 -459 C27H53NO7P-
  564.29 1 [PC(lyso,20:1)+CH3COO-CO2]- 564.4029147638 -199 C29H59NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  214.00 9.3 10
  255.09 11.0 12
  282.97 5.2 5
  309.18 7.0 7
  352.09 19.0 20
  409.07 7.5 8
  419.27 5.4 6
  508.33 12.7 13
  515.09 8.6 9
  520.85 29.1 31
  522.00 19.7 21
  525.69 11.8 12
  534.11 950.4 999
  549.01 23.6 25
  551.88 8.6 9
  564.29 31.9 34
  576.33 13.4 14
//