ACCESSION: MSBNK-Chubu_Univ-UT001366
RECORD_TITLE: Phosphatidylethanolamine 16:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.83; 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$NAME: Phosphatidylethanolamine 16:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₃₉H₇₄NO₈P
CH$EXACT_MASS: 715.51520
CH$SMILES: C(CCCCCCCCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC
CH$IUPAC: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26-
CH$LINK: INCHIKEY HGDJXBPLHZFXGO-LBXGSASVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 19.06 min (in paper: 18.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 714.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0f89-0090100000-b01e1c03adcac5ababf7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.13 1 [fa(16:1)-H]- 253.2167551751 -342 C16H29O2-
  281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
  450.08 1 [lyso_PE(16:1,-)]- 450.262064186 -403 C21H41NO7P-
  460.24 1 [lyso_PE(-,18:1)-H2O]- 460.2827996281 -92 C23H43NO6P-
  478.11 1 [lyso_PE(-,18:1)]- 478.2933643144 -382 C23H45NO7P-
  670.53 1 [PE(16:1,18:1)-H-CO2]- 670.5175505911 19 C38H73NO6P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  253.13 628.8 697
  254.09 9.4 10
  272.57 8.7 10
  278.83 8.2 9
  281.13 901.1 999
  282.30 60.7 67
  431.65 12.0 13
  432.99 23.3 26
  450.08 131.1 145
  450.81 5.3 6
  460.24 19.3 21
  478.11 109.9 122
  479.13 32.1 36
  670.53 7.1 8
//