ACCESSION: MSBNK-Chubu_Univ-UT001454
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.02; 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$NAME: Phosphatidylethanolamine alkyl 18:1-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₈NO₇P
CH$EXACT_MASS: 785.62984
CH$SMILES: C(CCCC=CCCCOCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h31-34,44H,3-30,35-43,46H2,1-2H3,(H,48,49)/b33-31-,34-32-
CH$LINK: INCHIKEY QJORDLMKMATKBL-WANSBIPISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 44.03 min (in paper: 44 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 784.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0009102000-db423e1d5098cd84668c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  337.11 1 [fa(22:1)-H]- 337.3106555603 -594 C22H41O2-
  464.17 1 [lyso_PE(alkyl-18:1,-)]- 464.3140997565 -309 C23H47NO6P-
  490.12 1 [lyso_PE(-,22:1)-CO2]- 490.366135327 -501 C26H53NO5P-
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  252.88 7.1 2
  280.96 31.3 9
  282.16 7.6 2
  282.99 5.4 2
  306.33 5.9 2
  309.12 290.7 83
  310.14 113.2 32
  310.80 4.8 1
  335.29 115.0 33
  337.11 3480.7 999
  338.12 629.7 181
  339.24 179.2 51
  340.13 171.0 49
  363.30 85.1 24
  364.08 14.7 4
  381.15 4.8 1
  392.14 13.4 4
  397.45 21.9 6
  402.97 9.0 3
  444.52 11.8 3
  445.88 46.5 13
  446.62 14.4 4
  447.24 17.5 5
  461.60 20.4 6
  462.47 40.1 12
  463.12 48.2 14
  464.17 505.5 145
  464.94 98.0 28
  465.58 34.0 10
  490.12 7.6 2
  492.18 63.0 18
  493.12 12.2 4
  500.37 5.9 2
  517.94 8.2 2
  523.27 13.3 4
  529.04 11.7 3
  546.33 7.6 2
  548.53 11.1 3
  573.24 13.6 4
  603.54 17.7 5
  620.29 205.8 59
  621.22 840.3 241
  622.37 76.4 22
  623.00 10.7 3
  697.85 13.9 4
  702.12 21.7 6
  726.50 20.4 6
  764.81 21.5 6
  783.63 8.9 3
//