ACCESSION: MSBNK-Chubu_Univ-UT001379
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.88; Exp: 1
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$NAME: Phosphatidylethanolamine 18:0-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₈NO₈P
CH$EXACT_MASS: 801.62476
CH$SMILES: C(CC=CCCCCCCCCCCCCCCCCC)C(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32-
CH$LINK: INCHIKEY HHIOTAKOFGPHDM-YJKCNMNRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 45.77 min (in paper: 45.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 800.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0029000000-7cfe960119d54b8dd199
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
  337.09 1 [fa(22:1)-H]- 337.3106555603 -653 C22H41O2-
  462.31 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 25 C23H45NO6P-
  480.12 1 [lyso_PE(18:0,-)]- 480.3090143786 -393 C23H47NO7P-
  516.58 1 [lyso_PE(-,22:1)-H2O]- 516.3453998849 454 C27H51NO6P-
  534.33 1 [lyso_PE(-,22:1)]- 534.3559645712 -48 C27H53NO7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  283.15 379.7 320
  284.17 61.6 52
  295.35 12.9 11
  309.29 80.8 68
  310.06 20.8 18
  311.26 154.1 130
  312.30 23.6 20
  337.09 1184.5 999
  338.16 280.7 237
  375.09 6.0 5
  447.58 3.2 3
  462.31 29.1 25
  480.12 65.1 55
  481.52 11.8 10
  506.43 11.3 10
  516.58 7.1 6
  517.36 5.4 5
  520.02 15.2 13
  534.33 30.5 26
  638.20 14.5 12
  682.68 27.8 23
  712.92 30.6 26
  717.32 62.3 53
  719.28 11.7 10
  725.72 13.9 12
//