ACCESSION: MSBNK-Chubu_Univ-UT002854
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.79; 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$NAME: Phosphatidylethanolamine 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 771.57781
CH$SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30-
CH$LINK: INCHIKEY UVYKYAJJWJKGHK-SZDCHMHBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 32.83 min (in paper: 32.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 770.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0049100000-ba1d62901dbe1c6e88cd
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2-
  309.13 1 [fa(20:1)-H]- 309.2793554319 -482 C20H37O2-
  460.12 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -353 C23H43NO6P-
  478.09 1 [lyso_PE(18:1,-)]- 478.2933643144 -424 C23H45NO7P-
  488.06 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 -519 C25H47NO6P-
  506.11 1 [lyso_PE(-,20:1)]- 506.3246644428 -423 C25H49NO7P-
  770.64 1 [PE(18:1,20:1)-H]- 770.5699800921 91 C43H81NO8P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  261.49 5.2 1
  281.08 5432.3 476
  282.10 585.6 51
  283.16 101.1 9
  284.50 72.9 6
  288.30 5.8 1
  305.15 213.5 19
  306.14 197.1 17
  306.99 7.7 1
  309.13 11396.0 999
  310.16 1168.9 102
  417.26 13.6 1
  419.11 4.7 1
  445.04 4.1 1
  460.12 98.5 9
  463.16 11.8 1
  478.09 1164.5 102
  479.15 118.2 10
  480.17 37.1 3
  481.02 57.1 5
  482.00 27.5 2
  483.73 28.5 2
  488.06 60.4 5
  504.27 9.2 1
  506.11 538.4 47
  507.16 51.5 5
  530.68 6.9 1
  590.65 11.2 1
  682.91 16.7 1
  727.11 5.9 1
  770.64 11.1 1
  771.72 28.7 3
//