ACCESSION: MSBNK-Antwerp_Univ-AN117706
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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 1177
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Tri-o-tolyl phosphate
CH$NAME: Tri-O-cresyl phosphate
CH$NAME: tris(2-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
CH$LINK: CAS
78-30-8
CH$LINK: PUBCHEM
CID:6527
CH$LINK: INCHIKEY
YSMRWXYRXBRSND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21106216
CH$LINK: COMPTOX
DTXSID6032192
AC$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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1452
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min
MS$FOCUSED_ION: BASE_PEAK 369.1252
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 248317.52
MS$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$SPLASH: splash10-00kf-6920000000-1e897fac108f77c49153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.25
77.0377 C6H5+ 1 77.0386 -11.7
79.0536 C6H7+ 1 79.0542 -7.71
91.0544 C7H7+ 1 91.0542 1.71
92.0575 H13O3P+ 1 92.0597 -23.46
98.9845 H4O4P+ 1 98.9842 3.48
103.0537 C8H7+ 2 103.0542 -5.43
105.0339 C7H5O+ 1 105.0335 4.08
105.0698 C8H9+ 2 105.0699 -1.09
107.0484 C7H7O+ 2 107.0491 -6.58
108.0523 H13O4P+ 1 108.0546 -21.13
109.0646 C7H9O+ 2 109.0648 -1.43
121.0643 C8H9O+ 2 121.0648 -3.81
122.068 CH15O4P+ 1 122.0702 -18.49
129.067 C10H9+ 2 129.0699 -22.15
141.0694 C11H9+ 2 141.0699 -3.47
151.0535 C12H7+ 2 151.0542 -4.93
152.0625 C12H8+ 2 152.0621 3.25
153.0096 C7H6O2P+ 1 153.01 -2.83
153.0694 C12H9+ 2 153.0699 -2.93
154.0157 C7H7O2P+ 1 154.0178 -13.82
154.0738 C5H15O3P+ 1 154.0753 -9.81
155.0839 C5H16O3P+ 2 155.0832 4.77
156.0915 C5H17O3P+ 2 156.091 3
165.0698 C13H9+ 2 165.0699 -0.66
166.0773 C13H10+ 2 166.0777 -2.65
167.0254 C8H8O2P+ 1 167.0256 -1.45
167.0807 C6H16O3P+ 1 167.0832 -14.45
169.0059 C7H6O3P+ 2 169.0049 6.17
169.0987 C6H18O3P+ 2 169.0988 -0.82
171.02 C7H8O3P+ 2 171.0206 -3.17
178.0783 C14H10+ 2 178.0777 3.35
179.0851 C14H11+ 2 179.0855 -2.66
180.091 C7H17O3P+ 2 180.091 0.3
181.0656 C13H9O+ 2 181.0648 4.29
181.1012 C14H13+ 2 181.1012 -0.09
182.0725 C13H10O+ 2 182.0726 -0.41
182.1033 C7H19O3P+ 1 182.1066 -18.25
183.019 C8H8O3P+ 2 183.0206 -8.76
185.0789 C9H13O4+ 1 185.0808 -10.47
187.0124 C7H8O4P+ 1 187.0155 -16.26
189.0314 C7H10O4P+ 2 189.0311 1.38
195.0811 C14H11O+ 2 195.0804 3.38
196.0877 C14H12O+ 2 196.0883 -3.12
197.0955 C14H13O+ 2 197.0961 -2.97
199.1094 C7H20O4P+ 2 199.1094 0.22
206.1046 C9H19O3P+ 2 206.1066 -9.75
215.083 C10H16O3P+ 2 215.0832 -0.71
225.0476 C14H10OP+ 1 225.0464 5.48
227.0836 C11H16O3P+ 2 227.0832 1.91
229.1011 C18H13+ 2 229.1012 -0.39
239.0844 C19H11+ 2 239.0855 -4.58
240.0927 C19H12+ 2 240.0934 -2.85
241.1001 C19H13+ 2 241.1012 -4.56
242.1057 C12H19O3P+ 2 242.1066 -3.68
243.0569 C14H12O2P+ 1 243.0569 -0.16
244.0532 C17H8O2+ 1 244.0519 5.4
254.1051 C13H19O3P+ 2 254.1066 -5.93
255.1161 C20H15+ 2 255.1168 -2.96
256.1246 C20H16+ 2 256.1247 -0.31
257.1252 C13H22O3P+ 1 257.1301 -18.96
259.0501 C14H12O3P+ 2 259.0519 -6.77
261.0672 C14H14O3P+ 2 261.0675 -1.05
262.0712 C14H15O3P+ 2 262.0753 -15.8
271.1456 C21H19+ 1 271.1481 -9.35
277.0621 C14H14O4P+ 2 277.0624 -1.33
279.0782 C14H16O4P+ 2 279.0781 0.39
280.0839 C14H17O4P+ 2 280.0859 -7.12
369.1241 C21H22O4P+ 1 369.125 -2.56
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
65.0388 7905.6 117
77.0377 246.5 3
79.0536 524.3 7
91.0544 67397.9 999
92.0575 3807.2 56
98.9845 340.1 5
103.0537 393.9 5
105.0339 504.8 7
105.0698 1195.1 17
107.0484 4464.8 66
108.0523 267.8 3
109.0646 784.9 11
121.0643 1363.1 20
122.068 337 4
129.067 434.1 6
141.0694 2380.3 35
151.0535 391.1 5
152.0625 636.1 9
153.0096 3291.9 48
153.0694 2361.4 35
154.0157 290.5 4
154.0738 445.7 6
155.0839 228.6 3
156.0915 227.9 3
165.0698 23465.1 347
166.0773 30138.5 446
167.0254 1742.6 25
167.0807 1880.5 27
169.0059 468.2 6
169.0987 1087.8 16
171.02 587.8 8
178.0783 5160.3 76
179.0851 10665.6 158
180.091 1181.3 17
181.0656 420.6 6
181.1012 5680.6 84
182.0725 1316.3 19
182.1033 831.7 12
183.019 232.3 3
185.0789 211.7 3
187.0124 610.3 9
189.0314 3597.1 53
195.0811 1373.3 20
196.0877 972.4 14
197.0955 3743.6 55
199.1094 356.2 5
206.1046 211.2 3
215.083 387.2 5
225.0476 339.1 5
227.0836 321.1 4
229.1011 763.4 11
239.0844 545.2 8
240.0927 400.6 5
241.1001 3221 47
242.1057 520.8 7
243.0569 4055.6 60
244.0532 212.1 3
254.1051 251.1 3
255.1161 1551.5 22
256.1246 3287.1 48
257.1252 205.8 3
259.0501 671.1 9
261.0672 2861.5 42
262.0712 436.6 6
271.1456 772.7 11
277.0621 1565.9 23
279.0782 7401.3 109
280.0839 828.5 12
369.1241 6049.5 89
//
