ACCESSION: MSBNK-Chubu_Univ-UT002529
RECORD_TITLE: Phosphatidylcholine 19:1-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 22.91; 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

CH$NAME: Phosphatidylcholine 19:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₅H₈₄NO₈P
CH$EXACT_MASS: 797.59346
CH$SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
CH$IUPAC: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32-
CH$LINK: INCHIKEY BLCTXUGKOYYBFA-DFWRNDSJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 23.33 min (in paper: 22.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 856.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00ls-0020350900-c7f92a8345631fea34f3
PK$ANNOTATION: m/z num type mass error(ppm) formula
  460.13 1 [lyso_PC(-,18:2)-CO2]- 460.3191851344 -410 C24H47NO5P-
  782.76 1 [PC(19:1,18:2)-CH3]- 782.5699800921 243 C44H81NO8P-
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  261.78 16.7 44
  279.70 20.6 54
  283.11 201.4 526
  284.08 34.3 90
  327.03 6.6 17
  419.07 206.9 541
  420.18 37.9 99
  460.13 10.4 27
  462.93 108.7 284
  463.96 3.7 10
  505.78 25.5 67
  507.33 7.6 20
  546.06 300.8 786
  547.20 36.2 95
  549.82 14.9 39
  554.05 10.4 27
  590.28 112.6 294
  591.22 17.5 46
  633.08 10.2 27
  651.24 21.4 56
  702.53 6.5 17
  710.04 11.6 30
  752.16 8.5 22
  769.05 323.9 846
  770.13 172.9 452
  773.78 12.5 33
  782.13 382.4 999
  782.76 5.0 13
  796.09 10.4 27
  797.00 5.4 14
  835.66 8.2 21
//