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MassBank Record: BS002044

Hexadecanoyl-hydroxy-sn-glycerophosphocholine (PUT); LC-ESI-QTOF; MS

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

ACCESSION: BS002044
RECORD_TITLE: Hexadecanoyl-hydroxy-sn-glycerophosphocholine (PUT); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Hexadecanoyl-hydroxy-sn-glycerophosphocholine (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C25H52NO9P
CH$EXACT_MASS: 541.3380
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1465.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0000391000-156193fcd541667d75a9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  478.2939 20 20
  480.3096 499 499
  481.3124 126 126
  515.3215 30 30
  540.3308 999 999
  540.9550 1 1
  541.3342 295 295
  542.3370 54 54
  556.0020 44 44
  557.0051 3 3
  561.3288 46 46
  608.3199 33 33
  612.2599 121 121
  613.2633 60 60
  614.2676 1 1
  1035.6614 41 41
//

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