ACCESSION: MSBNK-BAFG-CSL23111015400
RECORD_TITLE: 1-Myristoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00ds-9100000000-3cf49d7b54ccc66d8ee2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0231 0.5 18
  41.0394 1.6 60
  42.0341 0.8 30
  43.0187 0.5 18
  43.0422 0.9 33
  43.0549 1.5 56
  44.0506 1.8 67
  45.0341 5.3 199
  45.0577 0.8 30
  55.0548 0.7 26
  56.0501 7.3 275
  57.0339 0.5 18
  57.0708 1 37
  58.0656 4.9 184
  59.0733 1.1 41
  60.0811 10.5 395
  62.9633 1.4 52
  67.0541 0.7 26
  70.0655 1.4 52
  71.0734 23.6 889
  80.9741 10.3 388
  81.0702 0.4 15
  86.0967 19 716
  98.9841 26.5 999
  104.1072 4.8 180
  106.9907 0.4 15
  124.9993 8.4 316
  166.0619 0.5 18
//