ACCESSION: MSBNK-Chubu_Univ-UT002460
RECORD_TITLE: Phosphatidylserine 18:1-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 30.68; 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
COMMENT: PRECURSOR_TYPE [M-H]-/[M-Ser]-

CH$NAME: Phosphatidylserine 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₅H₈₄NO₉P
CH$EXACT_MASS: 813.58837
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(OCC(N)C(C)=O)(O)=O
CH$IUPAC: InChI=1S/C45H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h30-33,42-43H,4-29,34-40,46H2,1-3H3,(H,50,51)/b32-30-,33-31-
CH$LINK: INCHIKEY UMRYHDWSNOYCRM-UOALMSBLSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.66 min (in paper: 30.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56/727.11
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0532-0023900000-ecae8937682d2c6a966f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
  309.12 1 [fa(20:1)-H]- 309.2793554319 -514 C20H37O2-
  417.03 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -504 C21H38O6P-
  419.12 1 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -411 C22H44O5P-
  434.98 1 [lyso_PS(18:1,-)]- 435.2511651487 -622 C21H40O7P-
  445.08 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -430 C23H42O6P-
  463.08 1 [lyso_PS(-,20:1)]- 463.2824652771 -436 C23H44O7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  281.15 184.9 429
  283.26 61.4 143
  284.24 25.6 59
  285.34 9.9 23
  305.27 51.8 120
  306.05 7.1 16
  309.12 318.8 740
  417.03 200.1 464
  418.08 6.2 14
  419.12 41.6 97
  420.06 54.2 126
  420.96 38.1 88
  434.98 57.7 134
  437.15 43.4 101
  439.13 5.4 13
  441.72 11.1 26
  445.08 430.4 999
  461.15 5.5 13
  463.08 182.8 424
//