ACCESSION: MSBNK-BAFG-CSL23111015395
RECORD_TITLE: 1-Myristoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 70 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$NAME: 1-Myristoyl-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₂₂H₄₆NO₇P
CH$EXACT_MASS: 467.3012
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3
CH$LINK: CAS 20559-16-4
CH$LINK: INCHIKEY VXUOFDJKYGDUJI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 12.658 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 468.3085
MS$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$SPLASH: splash10-0f9i-9600000000-131509f7269adb47afe2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.0394 1.3 16
  43.0551 2.5 31
  44.0505 1.3 16
  45.0342 4.5 57
  45.0579 1 12
  55.0543 1 12
  56.0498 3.4 43
  57.0349 0.9 11
  57.0705 4.8 61
  58.0655 2.1 26
  60.0813 19.6 250
  67.055 1.4 17
  69.0705 1 12
  70.0664 1 12
  71.0737 20.6 263
  71.0858 1.8 22
  80.9742 2.5 31
  81.07 1.6 20
  86.0969 78.2 999
  95.0862 1.8 22
  98.9844 21.6 275
  104.1075 44.5 568
  125.0001 65.4 835
  166.0633 9 114
  184.0731 14.9 190
//