MassBank Record: SMI00132

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Benzyldiphenylphosphine oxide; APCI-ITFT; MS2; CE:45 HCD;

Mass Spectrum
Chemical Structure
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ACCESSION: SMI00132
RECORD_TITLE: Benzyldiphenylphosphine oxide; APCI-ITFT; MS2; CE:45 HCD;
DATE: 2012.08.31 (Created 2012.08.31)
AUTHORS: S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: CASMI2012 LC Challenge 13
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml

CH$NAME: Benzyldiphenylphosphine oxide
CH$COMPOUND_CLASS: N/A; Unknown for CASMI
CH$FORMULA: C19H17OP
CH$EXACT_MASS: 292.1019999999999754436430521309375762939453125
CH$SMILES: C1=CC=C(C=C1)CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2
CH$LINK: CHEMSPIDER 68772
CH$LINK: COMPTOX DTXSID10183772
CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:76293

AC$INSTRUMENT: LTQ-Orbitrap
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_GRADIENT DIRECT INJECTION
AC$CHROMATOGRAPHY: RETENTION_TIME 0.58-0.89 min

MS$FOCUSED_ION: PRECURSOR_M/Z 293.110
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-3090000000-8aaa4f7a220a160829c9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0541 2292700.3 388
  125.0151 61400.8 10
  185.0518 54019.7 9
  201.0468 297606.4 50
  219.0574 314844 53
  233.0732 51243 9
  293.1097 5901074 999
  294.1130 47265.2 8
//