ACCESSION: MSBNK-Chubu_Univ-UT002037
RECORD_TITLE: Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 14.68; 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$NAME: Phosphatidylcholine 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.54650
CH$SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY RKFHFBWDNSYADY-SNIIIARXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.96 min (in paper: 14.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 838.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0039040200-c5ce815adc8480ce8db2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.21 1 [fa(16:0)-H]- 255.2324052393 -87 C16H31O2-
  257.08 1 [fa(20:5)-H-CO2]- 257.2269259309 -570 C19H29-
  526.50 1 [lyso_PC(-,20:5)]- 526.2933643144 393 C27H45NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  255.21 8.8 6
  257.08 9.6 7
  283.21 950.9 656
  284.26 38.2 26
  287.02 36.2 25
  308.90 6.6 5
  325.38 8.7 6
  327.10 1448.7 999
  328.15 99.7 69
  331.23 1242.0 856
  332.24 51.5 36
  416.99 13.2 9
  454.37 25.8 18
  467.07 4.3 3
  505.67 14.3 10
  506.28 5.6 4
  509.97 88.2 61
  510.60 3.7 3
  524.00 124.5 86
  526.50 9.9 7
  528.12 1073.3 740
  529.28 108.5 75
  739.71 5.9 4
  750.20 27.6 19
  764.16 762.5 526
  781.25 44.1 30
//