ACCESSION: MSBNK-BAFG-CSL23111015350
RECORD_TITLE: 1-Palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 1-Palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₉H₅₆NO₁₀P
CH$EXACT_MASS: 609.3642
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O
CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)
CH$LINK: CAS 89947-79-5
CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.246 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 610.3715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-9000000000-fee95ba220e9351b041c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.0389 0.5 16
  42.0346 1 32
  43.0185 0.7 22
  43.0424 0.6 19
  44.0499 1.1 35
  45.0344 5.6 182
  45.0579 0.7 22
  56.0502 7.3 237
  58.0655 3.1 100
  59.074 0.4 13
  60.0814 3.2 104
  62.9631 2 65
  70.0657 1.8 58
  71.0734 17.2 559
  80.974 14 455
  86.0969 12.1 393
  87.0439 0.5 16
  98.9844 30.7 999
  104.107 1.8 58
  125.0001 6.3 205
  166.0628 0.5 16
//