MassBank Record: MSBNK-BAFG-CSL23111012026
ACCESSION: MSBNK-BAFG-CSL23111012026
RECORD_TITLE: Triphenyl phosphate; 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$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.0708
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$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: INCHIKEY
XZZNDPSIHUTMOC-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 14.07 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
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: splash10-0udi-8910000000-5f560342a50896e71a45
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
49.0085 0.6 38
50.0149 5 324
51.0228 15.3 992
65.0387 0.4 25
74.0148 2.8 181
75.0221 2 129
76.0301 2.2 142
77.0381 15.4 999
78.0463 1 64
86.0129 0.6 38
87.0236 0.7 45
89.0367 1.1 71
98.0149 1.8 116
99.0235 1.2 77
100.031 0.7 45
101.0385 0.9 58
102.0458 2.6 168
113.0386 0.8 51
114.0458 0.5 32
115.0539 1.2 77
122.0162 0.4 25
125.0391 1.4 90
126.0455 7.8 505
127.0516 0.4 25
139.0549 6.2 402
149.0382 0.8 51
150.0467 11.3 733
151.0537 11.2 726
152.0601 5.6 363
200.0644 1.4 90
224.0614 4 259
225.067 0.8 51
226.0761 0.6 38
//