ACCESSION: MSBNK-Chubu_Univ-UT002600
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.04; 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$NAME: Phosphatidylethanolamine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H82NO8P
CH$EXACT_MASS: 795.57781
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C45H82NO8P/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/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
QDYAMUDPRJZWQB-BPSDUUPOSA-N
SP$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 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 32.11 min (in paper: 32 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$FOCUSED_ION: PRECURSOR_M/Z 794.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0049100000-2d6f793915a90a9ad0fe
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.07 1 [fa(18:0)-H]- 283.2637053677 -683 C18H35O2-
287.15 1 [fa(22:4)-H-CO2]- 287.2738761235 -430 C21H35-
331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2-
462.07 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -493 C23H45NO6P-
480.13 1 [lyso_PE(18:0,-)]- 480.3090143786 -372 C23H47NO7P-
510.01 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 -564 C27H45NO6P-
528.14 1 [lyso_PE(-,22:4)]- 528.3090143786 -319 C27H47NO7P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
233.25 10.1 3
255.29 11.1 4
258.93 14.7 5
283.07 1247.2 405
284.05 229.2 74
287.15 207.4 67
288.17 8.8 3
303.22 13.1 4
311.29 5.4 2
313.15 19.1 6
329.51 27.5 9
331.09 3077.6 999
332.20 672.9 218
408.98 12.8 4
419.13 6.2 2
419.99 9.7 3
462.07 22.7 7
463.34 6.5 2
480.13 528.6 172
481.10 80.3 26
508.08 7.7 2
510.01 117.8 38
528.14 30.1 10
529.50 13.3 4
532.10 24.2 8
650.15 8.7 3
717.75 14.4 5
719.25 4.8 2
720.51 18.1 6
730.70 218.3 71
//
