ACCESSION: MSBNK-Chubu_Univ-UT003174
RECORD_TITLE: Phosphatidylserine 18:1-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 30.68; 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
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$CHROMATOGRAPHY: RETENTION_TIME 30.49 min (in paper: 30.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56/727.20
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-05nb-0022900000-b2907da60859eece7804
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2-
  309.20 1 [fa(20:1)-H]- 309.2793554319 -256 C20H37O2-
  417.02 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -528 C21H38O6P-
  419.04 1 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -602 C22H44O5P-
  445.06 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -475 C23H42O6P-
  463.14 1 [lyso_PS(-,20:1)]- 463.2824652771 -307 C23H44O7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  281.16 333.1 686
  283.18 61.5 127
  284.34 43.0 89
  305.00 6.8 14
  306.40 10.5 22
  309.20 373.6 769
  417.02 326.4 672
  419.04 90.1 185
  420.33 52.1 107
  421.21 27.2 56
  434.90 52.7 108
  437.25 42.0 86
  438.29 48.3 99
  439.07 33.4 69
  441.96 11.6 24
  445.06 485.3 999
  445.69 8.5 17
  459.09 12.6 26
  463.14 148.1 305
  473.18 16.4 34
//