MassBank Record: MSBNK-BAFG-CSL23111012041
ACCESSION: MSBNK-BAFG-CSL23111012041
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-6910000000-187754d029c0ef2f29b5
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
49.0072 0.5 14
50.0153 5.3 154
51.0233 27.4 800
65.0391 0.8 23
74.0152 1.5 43
75.0229 1 29
76.0308 1.6 46
77.0389 34.2 999
78.046 1.3 37
80.9748 0.4 11
89.0388 0.9 26
92.0264 1.3 37
98.0154 0.7 20
98.9836 0.5 14
99.0231 0.8 23
100.0326 0.5 14
101.0388 1.1 32
102.0464 3.5 102
113.0374 0.7 20
114.0459 0.9 26
115.0544 2.5 73
125.04 1.8 52
126.0468 11.1 324
127.0537 2.6 75
133.0201 0.5 14
139.0544 15 438
149.0417 1 29
150.0468 13 379
151.0548 25.2 736
152.0627 29.8 870
157.0194 0.8 23
168.0592 2.9 84
176.064 0.5 14
187.0558 0.8 23
200.0638 2.2 64
201.0716 1.1 32
202.0769 0.6 17
224.0637 3.3 96
225.0728 2.9 84
226.0768 6.2 181
//