ACCESSION: MSBNK-Athens_Univ-AU246405
RECORD_TITLE: Triphenylphosphate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2464
CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.0707956
CH$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$LINK: CHEMSPIDER
7988
CH$LINK: COMPTOX
DTXSID1021952
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.058 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 327.0778
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udi-0920000000-779e8b3f6d78bd60d389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 2 115.0542 -6.96
126.0454 C10H6+ 2 126.0464 -7.67
127.0539 C10H7+ 2 127.0542 -2.45
133.02 C8H6P+ 1 133.0202 -1.07
138.9933 C6H4O2P+ 1 138.9943 -7.77
139.0533 C11H7+ 2 139.0542 -6.59
141.0685 C4H14O3P+ 2 141.0675 7.02
142.0745 C4H15O3P+ 2 142.0753 -5.71
145.0638 C10H9O+ 2 145.0648 -6.67
150.046 C12H6+ 2 150.0464 -2.58
151.0528 C5H12O3P+ 2 151.0519 6.01
152.0613 C12H8+ 2 152.0621 -5.16
153.0673 C5H14O3P+ 2 153.0675 -1.16
154.0719 C4[13]CH14O3P+ 1 154.0714 3.05
155.06 C8H12OP+ 1 155.062 -13.23
157.0043 C6H6O3P+ 2 157.0049 -4.1
159.0357 C10H8P+ 1 159.0358 -0.64
168.0562 C12H8O+ 2 168.057 -4.63
169.0627 C12H9O+ 2 169.0648 -12.44
170.0686 C11[13]CH9O+ 1 170.0687 -0.38
175.0148 C6H8O4P+ 2 175.0155 -3.9
176.0152 C5[13]CH8O4P+ 1 176.0194 -23.81
179.0589 C10H12OP+ 1 179.062 -17.44
187.03 C11H8OP+ 1 187.0307 -3.88
188.0341 C11H9OP+ 1 188.0386 -23.84
202.0764 C16H10+ 2 202.0777 -6.27
203.0824 C15[13]CH10+ 1 203.0816 3.91
215.0252 C12H8O2P+ 1 215.0256 -2.15
216.0273 C11[13]CH8O2P+ 1 216.0295 -10.3
226.0772 C18H10+ 2 226.0777 -2
227.0847 C18H11+ 2 227.0855 -3.56
228.0921 C18H12+ 1 228.0934 -5.3
229.0959 C17[13]CH12+ 1 229.0973 -5.99
233.0358 C12H10O3P+ 1 233.0362 -1.78
234.038 C11[13]CH10O3P+ 1 234.0401 -8.9
244.0883 C18H12O+ 1 244.0883 0.26
245.0918 C18H13O+ 1 245.0961 -17.41
251.0461 C12H12O4P+ 1 251.0468 -2.63
252.052 C11[13]CH12O4P+ 1 252.0507 5.37
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
115.0534 388 6
126.0454 420 7
127.0539 688 12
133.02 612 10
138.9933 1580 27
139.0533 676 11
141.0685 1396 24
142.0745 392 6
145.0638 680 11
150.046 1548 27
151.0528 2528 44
152.0613 57060 999
153.0673 14424 252
154.0719 1136 19
155.06 1496 26
157.0043 556 9
159.0357 536 9
168.0562 21276 372
169.0627 7556 132
170.0686 1356 23
175.0148 3736 65
176.0152 308 5
179.0589 3148 55
187.03 2844 49
188.0341 584 10
202.0764 1536 26
203.0824 444 7
215.0252 5784 101
216.0273 1040 18
226.0772 2020 35
227.0847 3604 63
228.0921 6196 108
229.0959 1384 24
233.0358 8516 149
234.038 1136 19
244.0883 452 7
245.0918 312 5
251.0461 3364 58
252.052 580 10
//
