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MassBank Record: MSBNK-Chubu_Univ-UT001280

Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001280
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; 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$NAME: Phosphatidylcholine 14:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C38H76NO8P
CH$EXACT_MASS: 705.53085
CH$SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
CH$LINK: INCHIKEY RFVFQQWKPSOBED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10169024
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$CHROMATOGRAPHY: RETENTION_TIME 19.52 min (in paper: 19.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 764.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-002f-0059207000-d9f38138c3c622a9cd30
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2-
  434.27 1 [lyso_PC(14:0,-)-H2O]- 434.2671495639 7 C21H41NO6P-
  436.18 1 [lyso_PC(-,16:0)-CO2]- 436.3191851344 -318 C22H47NO5P-
  452.13 1 [lyso_PC(14:0,-)]- 452.2777142502 -326 C21H43NO7P-
  690.22 1 [PC(14:0,16:0)-CH3]- 690.5073798353 -415 C37H73NO8P-
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  226.83 14.3 2
  231.02 45.1 6
  245.07 38.3 5
  251.23 14.3 2
  252.12 20.2 3
  255.14 3141.1 408
  256.18 354.9 46
  257.23 47.0 6
  258.92 137.2 18
  260.24 36.5 5
  281.16 1387.0 180
  282.10 220.2 29
  283.30 144.9 19
  285.06 831.6 108
  286.39 96.1 12
  303.03 2352.6 306
  303.99 279.9 36
  305.04 69.5 9
  309.22 11.6 2
  326.92 79.8 10
  327.56 49.2 6
  329.10 6279.2 816
  330.09 753.7 98
  434.27 60.9 8
  435.54 15.9 2
  436.18 522.0 68
  437.25 41.6 5
  452.13 1221.5 159
  453.14 136.2 18
  453.99 35.8 5
  455.13 53.0 7
  460.41 47.3 6
  478.10 860.2 112
  479.24 111.4 14
  482.44 28.1 4
  483.24 27.0 4
  507.89 77.3 10
  508.94 27.0 4
  525.97 121.9 16
  531.89 25.1 3
  670.83 47.2 6
  689.61 749.7 97
  690.22 7687.1 999
  694.43 16.0 2
  705.08 14.1 2
  714.45 18.4 2
  735.82 26.0 3
//

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