ACCESSION: MSBNK-Antwerp_Univ-AN117804
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1491
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min
MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 271120.08
MS$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$SPLASH: splash10-014i-1549000000-9ef11f1e3c8115b54624
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.84
77.0384 C6H5+ 1 77.0386 -2.4
79.0535 C6H7+ 1 79.0542 -9.46
91.0543 C7H7+ 1 91.0542 1.28
92.0588 H13O3P+ 1 92.0597 -9.21
105.0685 CH14O3P+ 2 105.0675 9.48
107.0489 C7H7O+ 2 107.0491 -1.86
109.0622 H14O4P+ 2 109.0624 -1.74
141.0716 C11H9+ 1 141.0699 12.42
153.009 C7H6O2P+ 1 153.01 -6.8
153.0699 C12H9+ 2 153.0699 0.43
154.074 C5H15O3P+ 2 154.0753 -8.87
155.0833 C5H16O3P+ 2 155.0832 0.62
165.0697 C13H9+ 2 165.0699 -1.1
166.0775 C13H10+ 2 166.0777 -1.32
167.0801 C6H16O3P+ 1 167.0832 -18.54
169.1002 C13H13+ 2 169.1012 -5.68
171.021 C7H8O3P+ 2 171.0206 2.31
178.0783 C14H10+ 2 178.0777 3.28
179.0847 C14H11+ 2 179.0855 -4.48
180.0924 C14H12+ 2 180.0934 -5.29
181.101 C14H13+ 2 181.1012 -0.95
182.1043 C7H19O3P+ 1 182.1066 -12.97
187.0134 C7H8O4P+ 2 187.0155 -11
189.0303 C7H10O4P+ 2 189.0311 -4.54
195.0826 C14H11O+ 2 195.0804 10.97
196.0881 C14H12O+ 2 196.0883 -0.78
197.0934 C7H18O4P+ 2 197.0937 -1.68
199.111 C14H15O+ 2 199.1117 -3.9
200.1135 C7H21O4P+ 1 200.1172 -18.64
215.0604 C13H12OP+ 1 215.062 -7.34
229.1016 C18H13+ 2 229.1012 1.85
230.1019 C11H19O3P+ 1 230.1066 -20.59
240.0929 C19H12+ 2 240.0934 -1.93
241.1 C12H18O3P+ 2 241.0988 4.86
243.0563 C14H12O2P+ 1 243.0569 -2.77
244.0609 C14H13O2P+ 1 244.0648 -15.78
255.1166 C20H15+ 2 255.1168 -0.74
256.1234 C13H21O3P+ 2 256.1223 4.35
257.1278 C13H22O3P+ 2 257.1301 -9.07
261.0671 C14H14O3P+ 2 261.0675 -1.58
262.0691 C14H15O3P+ 1 262.0753 -23.87
263.0783 C14H16O3P+ 1 263.0832 -18.38
270.1391 C21H18+ 1 270.1403 -4.57
271.1485 C21H19+ 1 271.1481 1.21
279.0777 C14H16O4P+ 2 279.0781 -1.44
280.0803 C14H17O4P+ 1 280.0859 -20.09
333.1012 C21H18O2P+ 1 333.1039 -8.02
351.1124 C21H20O3P+ 1 351.1145 -5.76
369.1244 C21H22O4P+ 1 369.125 -1.66
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
65.0387 2053.2 18
77.0384 583.5 5
79.0535 764.5 6
91.0543 12038.6 109
92.0588 433.1 3
105.0685 222 2
107.0489 5712.3 52
109.0622 317.2 2
141.0716 271.7 2
153.009 560.9 5
153.0699 1762.9 16
154.074 319.2 2
155.0833 241.7 2
165.0697 15717.1 143
166.0775 21980.3 200
167.0801 2344 21
169.1002 565.5 5
171.021 250.2 2
178.0783 340 3
179.0847 2105.9 19
180.0924 709.2 6
181.101 5899.4 53
182.1043 587.7 5
187.0134 351.7 3
189.0303 2024.4 18
195.0826 224 2
196.0881 1223.7 11
197.0934 628.8 5
199.111 1650.8 15
200.1135 215 1
215.0604 355.9 3
229.1016 222.3 2
230.1019 276.8 2
240.0929 300.9 2
241.1 1947.1 17
243.0563 17521.1 159
244.0609 1799.8 16
255.1166 1061.6 9
256.1234 5103.3 46
257.1278 862.2 7
261.0671 9854.3 89
262.0691 1240.1 11
263.0783 205.8 1
270.1391 439.4 4
271.1485 601.8 5
279.0777 6766.4 61
280.0803 723.7 6
333.1012 654.4 5
351.1124 581.6 5
369.1244 109471.3 999
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