ACCESSION: MSBNK-Chubu_Univ-UT001875
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.80; 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$NAME: Phosphatidylethanolamine 18:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.51520
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H74NO8P/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/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
MQYQFMSHGWBKBV-XKMJRSRDSA-N
SP$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 14.52 min (in paper: 14.8 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$FOCUSED_ION: PRECURSOR_M/Z 762.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0098400000-bee1027efce1cf4839c8
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.06 1 [fa(20:5)-H-CO2]- 257.2269259309 -648 C19H29-
281.05 1 [fa(18:1)-H]- 281.2480553035 -703 C18H33O2-
301.05 1 [fa(20:5)-H]- 301.2167551751 -553 C20H29O2-
460.01 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -592 C23H43NO6P-
478.06 1 [lyso_PE(18:1,-)]- 478.2933643144 -487 C23H45NO7P-
480.10 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -314 C25H39NO6P-
498.03 1 [lyso_PE(-,20:5)]- 498.262064186 -465 C25H41NO7P-
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
223.21 8.8 6
240.23 13.1 8
253.13 8.0 5
255.06 41.5 27
256.10 68.4 44
257.06 449.8 287
258.33 64.7 41
259.17 42.8 27
279.17 109.8 70
281.05 1339.2 856
282.12 101.4 65
283.33 18.7 12
301.05 1563.5 999
302.05 242.4 155
303.03 274.1 175
304.13 39.3 25
324.08 15.8 10
325.41 11.5 7
326.13 10.8 7
327.40 6.9 4
329.15 9.7 6
449.91 12.4 8
452.95 42.1 27
453.72 11.3 7
458.01 9.7 6
460.01 40.6 26
461.32 13.3 8
476.07 84.9 54
478.06 834.4 533
479.00 83.3 53
480.10 28.5 18
498.03 26.7 17
498.80 39.5 25
523.11 15.5 10
523.73 9.7 6
558.78 6.5 4
669.30 4.7 3
742.97 10.0 6
//
