MassBank Record: UF417504



 Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF417504
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4175

CH$NAME: Triphenylphosphate CH$NAME: Triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H15O4P CH$EXACT_MASS: 326.0708 CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: CHEBI 35033 CH$LINK: KEGG C14235 CH$LINK: PUBCHEM CID:8289 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7988
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 26.251 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0788 MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-06z1000000-55ff5cedd714fa49dcb6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0495 C6H7O+ 1 95.0491 4.27 98.9843 H4O4P+ 1 98.9842 1.45 141.0707 C7H12NP+ 1 141.0702 3.53 151.0549 C12H7+ 1 151.0542 4.7 152.0627 C12H8+ 1 152.0621 4.02 153.0705 C12H9+ 1 153.0699 4.05 168.0576 C12H8O+ 1 168.057 3.87 169.0654 C12H9O+ 1 169.0648 3.72 170.0732 C12H10O+ 1 170.0726 3.41 171.0812 C12H11O+ 1 171.0804 4.52 175.0163 C6H8O4P+ 1 175.0155 4.5 179.0612 C10H12OP+ 1 179.062 -4.74 181.0769 C10H14OP+ 1 181.0777 -4.24 203.0868 C12H14NP+ 1 203.0858 4.68 215.0266 C12H8O2P+ 1 215.0256 4.23 227.0867 C14H14NP+ 1 227.0858 3.69 228.0943 C18H12+ 1 228.0934 4.08 229.1022 C18H13+ 1 229.1012 4.58 233.0371 C12H10O3P+ 1 233.0362 3.79 251.0479 C12H12O4P+ 1 251.0468 4.37 291.0583 C18H12O2P+ 1 291.0569 4.76 309.069 C18H14O3P+ 1 309.0675 4.82 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 95.0495 1809.2 1 98.9843 2098.7 1 141.0707 1390.4 1 151.0549 12903.9 11 152.0627 165802.2 153 153.0705 284294.9 262 168.0576 29912.2 27 169.0654 7965.7 7 170.0732 3753.2 3 171.0812 102161 94 175.0163 37329.3 34 179.0612 5059.1 4 181.0769 3796.3 3 203.0868 6045.6 5 215.0266 1080300.8 999 227.0867 48783.8 45 228.0943 330281 305 229.1022 329398.1 304 233.0371 1023211 946 251.0479 343464.9 317 291.0583 120298.8 111 309.069 130264.9 120 //