ACCESSION: MSBNK-Chubu_Univ-UT003076
RECORD_TITLE: Phosphatidylcholine lyso 22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 1.79; Exp: 3
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$NAME: Phosphatidylcholine lyso 22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₃₀H₅₀NO₇P
CH$EXACT_MASS: 567.33249
CH$SMILES: O(CC[N+1](C)(C)C)P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CO)([O-1])=O
CH$IUPAC: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
CH$LINK: CAS 125572-29-4
CH$LINK: INCHIKEY FTLVGMFFHDRYDI-WSDBEMKQSA-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: liver

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.81 min (in paper: 1.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 626.35/551.96
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0059000000-7d5a181b5218fd9937c9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  223.80 1 [lyso_PC(lyso,-)-H2O]- 224.0687841072 -1199 C7H15NO5P-
  241.87 1 [lyso_PC(lyso,-)]- 242.0793487935 -864 C7H17NO6P-
  283.10 1 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31-
  327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  162.99 14.4 2
  165.18 10.8 1
  168.02 24.0 3
  175.08 7.7 1
  177.10 30.3 3
  185.14 7.1 1
  190.99 218.4 25
  199.21 7.1 1
  211.09 15.1 2
  223.80 97.1 11
  229.09 336.6 38
  235.35 8.8 1
  241.87 601.3 69
  243.02 10.5 1
  249.09 81.2 9
  283.10 4398.0 502
  283.70 63.0 7
  309.14 15.6 2
  327.03 8754.9 999
  327.67 19.9 2
//