ACCESSION: MSBNK-Antwerp_Univ-AN117809
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M+H]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1178
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Tri-p-tolyl phosphate
CH$NAME: Tricresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS
1330-78-5
CH$LINK: PUBCHEM
CID:6529
CH$LINK: INCHIKEY
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6281
CH$LINK: COMPTOX
DTXSID5052676
AC$INSTRUMENT: Agilent 6560 QTOF
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 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1464
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min
MS$FOCUSED_ION: BASE_PEAK 369.1248
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 231131.76
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-014l-6910000000-08ae2299baf9f0c0a25b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0236 C4H3+ 1 51.0229 12.67
57.0702 C4H9+ 1 57.0699 6.31
63.024 C5H3+ 1 63.0229 17.03
65.0389 C5H5+ 1 65.0386 5.04
77.0389 C6H5+ 1 77.0386 3.62
79.0542 C6H7+ 1 79.0542 -0.76
81.0685 C6H9+ 1 81.0699 -17.17
90.0463 C7H6+ 1 90.0464 -1.28
91.0544 C7H7+ 1 91.0542 1.36
105.068 CH14O3P+ 2 105.0675 4.24
106.0377 H11O4P+ 1 106.0389 -12.08
107.0491 C7H7O+ 2 107.0491 -0.5
108.0561 C7H8O+ 2 108.057 -7.83
109.0648 C7H9O+ 2 109.0648 -0.22
115.0543 C9H7+ 2 115.0542 0.75
128.0605 C10H8+ 2 128.0621 -11.96
139.0541 C11H7+ 2 139.0542 -0.69
141.0689 C11H9+ 2 141.0699 -7.26
150.0474 C12H6+ 2 150.0464 6.4
152.0615 C12H8+ 2 152.0621 -3.53
153.0095 C7H6O2P+ 1 153.01 -3.12
153.0701 C12H9+ 2 153.0699 1.5
154.0176 C7H7O2P+ 1 154.0178 -1.23
154.078 C12H10+ 2 154.0777 2.25
155.0221 C7H8O2P+ 1 155.0256 -23.11
155.0865 C12H11+ 2 155.0855 6.34
163.0531 C13H7+ 2 163.0542 -6.72
164.0623 C13H8+ 2 164.0621 1.75
165.0698 C13H9+ 2 165.0699 -0.59
166.0764 C6H15O3P+ 2 166.0753 6.24
167.081 C6H16O3P+ 1 167.0832 -12.9
178.0768 C14H10+ 2 178.0777 -4.93
179.0854 C14H11+ 2 179.0855 -0.61
180.0923 C14H12+ 2 180.0934 -5.82
181.0646 C13H9O+ 2 181.0648 -0.94
181.0999 C7H18O3P+ 2 181.0988 6.23
182.073 C13H10O+ 2 182.0726 1.98
189.0272 C7H10O4P+ 1 189.0311 -20.73
195.0792 C7H16O4P+ 2 195.0781 5.93
196.0876 C14H12O+ 2 196.0883 -3.26
197.0948 C7H18O4P+ 2 197.0937 5.69
200.0363 C12H9OP+ 1 200.0386 -11.04
213.0459 C13H10OP+ 1 213.0464 -2.1
215.0612 C13H12OP+ 1 215.062 -3.98
225.0477 C14H10OP+ 1 225.0464 5.72
226.075 C11H15O3P+ 2 226.0753 -1.43
229.0986 C11H18O3P+ 2 229.0988 -0.82
239.085 C19H11+ 2 239.0855 -2.02
240.0916 C12H17O3P+ 2 240.091 2.47
241.1007 C19H13+ 2 241.1012 -1.8
242.1029 C12H19O3P+ 1 242.1066 -15.59
243.0561 C14H12O2P+ 1 243.0569 -3.58
244.0598 C14H13O2P+ 1 244.0648 -20.31
253.0981 C13H18O3P+ 2 253.0988 -2.82
255.1157 C20H15+ 2 255.1168 -4.48
256.1211 C13H21O3P+ 2 256.1223 -4.62
261.0636 C14H14O3P+ 2 261.0675 -15.04
277.0603 C14H14O4P+ 2 277.0624 -7.7
279.074 C14H16O4P+ 2 279.0781 -14.64
335.0762 C20H16O3P+ 1 335.0832 -20.69
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
51.0236 714.3 13
57.0702 202.4 3
63.024 628.9 12
65.0389 19547.3 377
77.0389 6101.4 117
79.0542 9886.7 190
81.0685 264.3 5
90.0463 1389 26
91.0544 46774.1 903
105.068 242.8 4
106.0377 232.9 4
107.0491 8388.4 161
108.0561 957.4 18
109.0648 1629.5 31
115.0543 444.2 8
128.0605 249 4
139.0541 263.8 5
141.0689 1878 36
150.0474 263.8 5
152.0615 768.9 14
153.0095 329.1 6
153.0701 1503.3 29
154.0176 461.2 8
154.078 963 18
155.0221 288.1 5
155.0865 331 6
163.0531 340.7 6
164.0623 608.1 11
165.0698 51737 999
166.0764 20794.3 401
167.081 1985 38
178.0768 1812.6 35
179.0854 2493.3 48
180.0923 837.3 16
181.0646 2044.3 39
181.0999 529.5 10
182.073 247.1 4
189.0272 256 4
195.0792 2443 47
196.0876 8031.8 155
197.0948 367.2 7
200.0363 765.1 14
213.0459 228.4 4
215.0612 1529.4 29
225.0477 216.7 4
226.075 433.2 8
229.0986 492 9
239.085 574.4 11
240.0916 1519.5 29
241.1007 1741.2 33
242.1029 305 5
243.0561 5344.6 103
244.0598 428.4 8
253.0981 246.1 4
255.1157 1262.1 24
256.1211 694.2 13
261.0636 352.9 6
277.0603 298.5 5
279.074 842.6 16
335.0762 205.4 3
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