ACCESSION: MSBNK-Eawag-EQ363809
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3638
CH$NAME: Triphenyl phosphate (TPP)
CH$NAME: Triphenyl phosphate
CH$NAME: Triphenoxyphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.07080
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: 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: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0775
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-9400000000-d33436bdf05ed17dcfc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 1.24
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.71
56.9889 C2H2P+ 1 56.9889 0.82
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.53
64.0308 C5H4+ 1 64.0308 0.44
65.0022 C4HO+ 1 65.0022 0.6
65.0386 C5H5+ 1 65.0386 0.67
66.0101 C4H2O+ 1 66.01 0.97
66.0464 C5H6+ 1 66.0464 0.13
67.0543 C5H7+ 1 67.0542 1.54
68.9889 C3H2P+ 1 68.9889 0.1
74.0151 C6H2+ 1 74.0151 0.12
75.0229 C6H3+ 1 75.0229 0.05
76.0307 C6H4+ 1 76.0308 -0.02
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 0.36
81.0336 C5H5O+ 1 81.0335 0.73
86.0151 C7H2+ 1 86.0151 -0.25
87.023 C7H3+ 1 87.0229 0.96
88.0307 C7H4+ 1 88.0308 -0.02
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.76
91.018 C6H3O+ 1 91.0178 1.53
91.0544 C7H7+ 1 91.0542 1.46
92.0257 C6H4O+ 1 92.0257 0.58
94.0414 C6H6O+ 1 94.0413 0.47
95.0492 C6H7O+ 1 95.0491 0.62
98.0152 C8H2+ 1 98.0151 0.7
98.9842 H4O4P+ 1 98.9842 0.59
99.023 C8H3+ 1 99.0229 0.64
100.0308 C8H4+ 1 100.0308 0.48
101.0387 C8H5+ 1 101.0386 1.12
102.0465 C8H6+ 1 102.0464 0.77
105.0448 C6H5N2+ 1 105.0447 0.91
107.0047 C6H4P+ 1 107.0045 2.03
110.0152 C9H2+ 1 110.0151 1.08
113.0386 C9H5+ 1 113.0386 0.47
114.0464 C9H6+ 1 114.0464 -0.19
115.0543 C9H7+ 1 115.0542 0.9
118.0415 C8H6O+ 1 118.0413 1.22
119.0493 C8H7O+ 1 119.0491 1.17
123.023 C10H3+ 1 123.0229 0.6
124.031 C10H4+ 1 124.0308 1.92
125.0387 C10H5+ 1 125.0386 1.23
126.0465 C10H6+ 1 126.0464 0.94
127.0543 C10H7+ 1 127.0542 0.81
128.0622 C10H8+ 1 128.0621 1.31
129.0448 C8H5N2+ 1 129.0447 0.66
132.0572 C9H8O+ 1 132.057 1.92
133.0204 C8H6P+ 1 133.0202 1.78
139.0543 C11H7+ 1 139.0542 0.82
143.0494 C10H7O+ 1 143.0491 1.53
145.0653 C10H9O+ 1 145.0648 3.58
149.0388 C12H5+ 1 149.0386 1.23
150.0466 C12H6+ 1 150.0464 1.06
151.0543 C12H7+ 1 151.0542 0.75
152.0622 C12H8+ 1 152.0621 0.71
153.0447 C10H5N2+ 1 153.0447 -0.36
155.0604 C10H7N2+ 1 155.0604 0.16
157.0203 C10H6P+ 1 157.0202 0.87
167.0493 C12H7O+ 1 167.0491 1.07
168.0573 C12H8O+ 1 168.057 1.99
169.065 C12H9O+ 1 169.0648 0.94
174.0469 C14H6+ 1 174.0464 2.63
176.0621 C14H8+ 1 176.0621 0.39
179.0606 C12H7N2+ 1 179.0604 0.98
185.0601 C12H9O2+ 1 185.0597 2.08
187.0547 C15H7+ 1 187.0542 2.37
199.0547 C16H7+ 1 199.0542 2.48
200.0622 C16H8+ 1 200.0621 0.94
201.0701 C16H9+ 1 201.0699 1.06
213.0701 C17H9+ 1 213.0699 1.05
219.0802 C16H11O+ 1 219.0804 -0.92
224.0622 C18H8+ 1 224.0621 0.71
225.07 C18H9+ 1 225.0699 0.73
226.0783 C18H10+ 1 226.0777 2.51
243.0805 C18H11O+ 1 243.0804 0.04
257.0604 C18H9O2+ 1 257.0597 2.54
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0152 65290180 999
51.023 62406312 954
52.0182 309719.7 4
52.0308 1285038.1 19
53.0022 2111235.5 32
53.0386 3965065 60
55.0179 535657.3 8
56.9889 465617 7
62.0151 1027090.6 15
63.023 3834967.8 58
64.0308 523890.4 8
65.0022 8036352 122
65.0386 3583560.8 54
66.0101 1685805.1 25
66.0464 645711.6 9
67.0543 77501.9 1
68.9889 331385.8 5
74.0151 9903031 151
75.0229 8615110 131
76.0307 8627070 132
77.0134 1152396 17
77.0386 13085648 200
78.0464 5221297.5 79
81.0336 1187271 18
86.0151 1516600.4 23
87.023 2703141 41
88.0307 869923.6 13
89.0386 4474229.5 68
90.0465 366068.3 5
91.018 175508.8 2
91.0544 463631.6 7
92.0257 555040.8 8
94.0414 353771.1 5
95.0492 10479639 160
98.0152 4959140.5 75
98.9842 1242507.9 19
99.023 3797186.5 58
100.0308 1967375.8 30
101.0387 468077.6 7
102.0465 10655624 163
105.0448 7768801 118
107.0047 613982.8 9
110.0152 457532 7
111.023 680948.125 10
113.0386 2771633.2 42
114.0464 683368.9 10
115.0543 3283787.2 50
118.0415 131850.3 2
119.0493 153182.5 2
123.023 294404.8 4
124.031 601423.3 9
125.0387 3457903.5 52
126.0465 19214908 294
127.0543 452911.3 6
128.0622 268540.8 4
129.0448 932418.4 14
132.0572 288780.8 4
133.0204 135644.8 2
139.0543 14647380 224
143.0494 444043.3 6
145.0653 120734.1 1
149.0388 982681.2 15
150.0466 26690886 408
151.0543 5137599 78
152.0622 6831455 104
153.0447 354653.7 5
155.0604 357665.2 5
157.0203 678258.8 10
167.0493 142209.3 2
168.0573 151997.6 2
169.065 11482722 175
174.0469 442033.4 6
176.0621 173636.2 2
179.0606 4130270.8 63
185.0601 128217.5 1
187.0547 326167.7 4
199.0547 274265.7 4
200.0622 2461942.8 37
201.0701 106136.4 1
213.0701 138544.7 2
219.0802 84037.1 1
224.0622 5355770 81
225.07 610450.7 9
226.0783 441507.9 6
243.0805 460856.3 7
257.0604 139040.5 2
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