ACCESSION: MSBNK-BAFG-CSL23111015404
RECORD_TITLE: 1-Myristoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-059t-9000000000-0dc4cac2fafaae34d988
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0236 0.9 47
  41.0396 1.3 69
  42.0343 1.3 69
  43.0425 1.1 58
  43.0547 0.9 47
  44.05 2.3 122
  45.0342 4.3 228
  45.0578 1 53
  56.0501 8.8 467
  58.0657 5.8 308
  59.0744 0.6 31
  60.0812 5.7 302
  62.9635 2.1 111
  67.0544 0.4 21
  70.0656 1.2 63
  71.0735 15.9 844
  80.9739 13.8 733
  86.0966 5.1 271
  98.9846 18.8 999
  104.1069 1.3 69
  124.9986 2.2 116
//