ACCESSION: MSBNK-Antwerp_Univ-AN117808
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1444
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$FOCUSED_ION: PRECURSOR_INTENSITY 223567.77
MS$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$SPLASH: splash10-014l-5910000000-627bdc0e1ecadb861e86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0686 C4H9+ 1 57.0699 -23.12
63.0241 C5H3+ 1 63.0229 17.94
65.0388 C5H5+ 1 65.0386 3.34
77.0388 C6H5+ 1 77.0386 2.76
79.0541 C6H7+ 1 79.0542 -1.66
90.0456 C7H6+ 2 90.0464 -8.41
91.0543 C7H7+ 1 91.0542 0.9
93.0707 C7H9+ 1 93.0699 9.2
103.0548 C8H7+ 1 103.0542 5.27
105.0697 C8H9+ 2 105.0699 -1.71
107.0489 C7H7O+ 2 107.0491 -2.53
108.0564 C7H8O+ 2 108.057 -5.58
109.0633 H14O4P+ 2 109.0624 8.39
115.0541 C9H7+ 2 115.0542 -1.48
119.0841 C2H16O3P+ 2 119.0832 7.91
128.0634 C10H8+ 1 128.0621 10.54
129.0689 C10H9+ 2 129.0699 -7.87
141.0695 C11H9+ 2 141.0699 -2.62
142.077 C4H15O3P+ 2 142.0753 11.61
152.0602 C5H13O3P+ 2 152.0597 3.67
153.01 C7H6O2P+ 1 153.01 0.23
153.0689 C12H9+ 2 153.0699 -6.51
154.0152 C7H7O2P+ 1 154.0178 -17.25
154.0748 C5H15O3P+ 2 154.0753 -3.23
164.0607 C6H13O3P+ 2 164.0597 5.97
165.07 C13H9+ 2 165.0699 0.62
166.0769 C13H10+ 2 166.0777 -4.84
167.0808 C6H16O3P+ 1 167.0832 -13.92
171.0193 C7H8O3P+ 2 171.0206 -7.18
177.07 C14H9+ 2 177.0699 0.74
178.0768 C14H10+ 2 178.0777 -5.06
179.0851 C14H11+ 2 179.0855 -2.6
180.0922 C14H12+ 2 180.0934 -6.12
181.0631 C6H14O4P+ 2 181.0624 3.98
181.1008 C14H13+ 2 181.1012 -2.2
182.0693 C6H15O4P+ 2 182.0702 -5.14
184.0877 C13H12O+ 2 184.0883 -2.88
187.019 C7H8O4P+ 2 187.0155 18.77
189.0314 C7H10O4P+ 2 189.0311 1.48
190.0771 C15H10+ 2 190.0777 -2.91
195.0795 C14H11O+ 2 195.0804 -4.84
196.0871 C14H12O+ 2 196.0883 -5.97
200.0371 C12H9OP+ 1 200.0386 -7.12
215.0616 C13H12OP+ 1 215.062 -2.2
216.0658 C13H13OP+ 1 216.0699 -18.97
240.0922 C19H12+ 2 240.0934 -4.77
241.1005 C19H13+ 2 241.1012 -2.75
242.1048 C12H19O3P+ 2 242.1066 -7.76
243.057 C14H12O2P+ 1 243.0569 0.21
244.059 C14H13O2P+ 1 244.0648 -23.58
255.1148 C13H20O3P+ 2 255.1145 1.49
256.1234 C13H21O3P+ 2 256.1223 4.54
257.1261 C13H22O3P+ 2 257.1301 -15.48
261.0672 C14H14O3P+ 2 261.0675 -1.35
279.078 C14H16O4P+ 2 279.0781 -0.31
280.0807 C14H17O4P+ 1 280.0859 -18.51
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
57.0686 307.6 6
63.0241 487.7 10
65.0388 11498.1 243
77.0388 3701.2 78
79.0541 7473.2 158
90.0456 892.5 18
91.0543 47196.2 999
93.0707 268.2 5
103.0548 256.5 5
105.0697 306.5 6
107.0489 10892.2 230
108.0564 631.2 13
109.0633 1976.7 41
115.0541 574.4 12
119.0841 224.5 4
128.0634 254.4 5
129.0689 412.5 8
141.0695 2130.1 45
142.077 315.6 6
152.0602 752.8 15
153.01 917.2 19
153.0689 901.4 19
154.0152 865.1 18
154.0748 496.1 10
164.0607 473 10
165.07 42624.8 902
166.0769 25340.9 536
167.0808 2916.5 61
171.0193 507.5 10
177.07 202.1 4
178.0768 1493.4 31
179.0851 2944 62
180.0922 1314 27
181.0631 1036.9 21
181.1008 439.1 9
182.0693 364.7 7
184.0877 245.2 5
187.019 385.2 8
189.0314 662 14
190.0771 246.8 5
195.0795 1852.2 39
196.0871 7206.3 152
200.0371 355.8 7
215.0616 800.4 16
216.0658 305.7 6
240.0922 1531.8 32
241.1005 3153.8 66
242.1048 649.6 13
243.057 8728.1 184
244.059 1077.6 22
255.1148 1254.8 26
256.1234 1970.2 41
257.1261 294.5 6
261.0672 715.5 15
279.078 2264.7 47
280.0807 207.7 4
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