ACCESSION: MSBNK-Antwerp_Univ-AN117810
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 0.109 min
MS$FOCUSED_ION: BASE_PEAK 369.1255
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 188722.07
MS$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$SPLASH: splash10-014i-9800000000-f0e67cd1406c233eab24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0233 C4H3+ 1 51.0229 7.93
62.0149 C5H2+ 1 62.0151 -3.99
63.0232 C5H3+ 1 63.0229 4.27
65.0389 C5H5+ 1 65.0386 5.21
77.0388 C6H5+ 1 77.0386 2.71
79.0543 C6H7+ 1 79.0542 0.37
89.0369 C7H5+ 2 89.0386 -18.54
90.046 C7H6+ 2 90.0464 -4.8
91.0545 C7H7+ 1 91.0542 2.65
92.0577 H13O3P+ 1 92.0597 -21.62
94.041 C6H6O+ 1 94.0413 -3.89
107.0489 C7H7O+ 2 107.0491 -2.32
109.0635 H14O4P+ 2 109.0624 9.99
115.0539 C9H7+ 2 115.0542 -3.04
128.0627 C10H8+ 2 128.0621 4.98
139.0542 C11H7+ 2 139.0542 -0.29
141.0695 C11H9+ 2 141.0699 -2.86
147.0359 C9H8P+ 1 147.0358 0.92
152.0607 C5H13O3P+ 2 152.0597 6.81
153.0098 C7H6O2P+ 1 153.01 -1.17
153.0705 C12H9+ 2 153.0699 3.79
154.0775 C12H10+ 2 154.0777 -1.03
155.0845 C12H11+ 2 155.0855 -6.57
163.0536 C13H7+ 2 163.0542 -3.98
164.0601 C6H13O3P+ 2 164.0597 2.65
165.0701 C13H9+ 2 165.0699 1.05
166.0754 C6H15O3P+ 2 166.0753 0.55
167.0845 C6H16O3P+ 2 167.0832 8.09
178.0775 C14H10+ 2 178.0777 -1.3
179.0848 C14H11+ 2 179.0855 -3.97
181.0632 C6H14O4P+ 2 181.0624 4.18
183.0784 C6H16O4P+ 2 183.0781 2.05
195.0801 C14H11O+ 2 195.0804 -1.78
196.0865 C7H17O4P+ 2 196.0859 3.24
197.0938 C7H18O4P+ 2 197.0937 0.2
200.0382 C12H9OP+ 1 200.0386 -1.59
202.0803 C16H10+ 2 202.0777 12.75
215.0854 C17H11+ 2 215.0855 -0.68
226.0754 C11H15O3P+ 2 226.0753 0.2
229.099 C11H18O3P+ 2 229.0988 0.63
239.0847 C19H11+ 2 239.0855 -3.58
240.0933 C19H12+ 2 240.0934 -0.09
241.0995 C12H18O3P+ 2 241.0988 2.68
253.1053 C20H13+ 1 253.1012 16.2
256.1248 C20H16+ 2 256.1247 0.64
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
51.0233 1171.2 23
62.0149 213.2 4
63.0232 363.7 7
65.0389 35257.9 694
77.0388 10720 211
79.0543 5942.1 117
89.0369 276.3 5
90.046 1182.2 23
91.0545 30293.8 596
92.0577 949.3 18
94.041 645.6 12
107.0489 3468.9 68
109.0635 396 7
115.0539 1302.1 25
128.0627 398.4 7
139.0542 715.3 14
141.0695 1127.7 22
147.0359 250.2 4
152.0607 1336.7 26
153.0098 427 8
153.0705 1045.8 20
154.0775 204.9 4
155.0845 303.9 5
163.0536 673.4 13
164.0601 1079.7 21
165.0701 50718.5 999
166.0754 7834.2 154
167.0845 705.5 13
178.0775 3546.7 69
179.0848 812.7 16
181.0632 2098.8 41
183.0784 299.9 5
195.0801 3933.9 77
196.0865 1330 26
197.0938 260.5 5
200.0382 492.2 9
202.0803 203.4 4
215.0854 228.3 4
226.0754 363.5 7
229.099 245 4
239.0847 1809 35
240.0933 929.7 18
241.0995 436.5 8
253.1053 325.8 6
256.1248 288.2 5
//
