ACCESSION: MSBNK-Chubu_Univ-UT001137
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.80; 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$NAME: Phosphatidylethanolamine 18:1-20:5
CH$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 14.51 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: splash10-0ue9-0089400000-4e280616d37c8e891da6
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.16 1 [fa(20:5)-H-CO2]- 257.2269259309 -259 C19H29-
281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2-
301.03 1 [fa(20:5)-H]- 301.2167551751 -619 C20H29O2-
454.22 1 [lyso_PE(-,20:5)-CO2]- 454.2722349418 -114 C24H41NO5P-
460.14 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -309 C23H43NO6P-
478.11 1 [lyso_PE(18:1,-)]- 478.2933643144 -382 C23H45NO7P-
480.10 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -314 C25H39NO6P-
498.01 1 [lyso_PE(-,20:5)]- 498.262064186 -505 C25H41NO7P-
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
223.00 6.9 5
255.13 47.7 33
256.33 39.8 27
257.16 341.5 235
258.22 70.9 49
259.20 15.0 10
261.09 6.9 5
267.25 6.3 4
279.17 164.3 113
281.09 1239.0 851
282.13 117.4 81
283.26 7.4 5
301.03 1453.9 999
302.09 296.2 204
302.97 172.5 119
304.19 74.3 51
326.06 40.8 28
327.08 5.7 4
329.12 25.4 17
432.13 4.6 3
452.68 25.1 17
454.22 22.7 16
455.06 13.0 9
460.14 26.9 18
474.13 15.9 11
476.12 78.4 54
476.91 21.5 15
478.11 516.2 355
479.22 100.4 69
480.10 56.9 39
481.22 13.1 9
498.01 64.6 44
525.22 11.8 8
688.03 8.5 6
//
