ACCESSION: MSBNK-Antwerp_Univ-AN117512
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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 1175
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Tri-m-tolyl phosphate
CH$NAME: Tri-M-cresyl phosphate
CH$NAME: tris(3-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
CH$LINK: CAS
563-04-2
CH$LINK: PUBCHEM
CID:11232
CH$LINK: INCHIKEY
RMLPZKRPSQVRAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10758
CH$LINK: COMPTOX
DTXSID4026216
AC$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 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1424
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 369.1254
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 244575.42
MS$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$SPLASH: splash10-014i-8900000000-c4d084b67d34457a074f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0232 C4H3+ 1 51.0229 4.42
63.0235 C5H3+ 1 63.0229 9.18
65.0388 C5H5+ 1 65.0386 3.07
67.0547 C5H7+ 1 67.0542 7.66
77.0383 C6H5+ 1 77.0386 -4.09
78.0458 C6H6+ 1 78.0464 -7.34
79.0544 C6H7+ 1 79.0542 1.99
89.0391 C7H5+ 1 89.0386 6.02
91.0543 C7H7+ 1 91.0542 0.66
94.0399 C6H6O+ 1 94.0413 -15.18
103.0518 CH12O3P+ 2 103.0519 -0.71
105.0338 C7H5O+ 1 105.0335 2.7
106.041 C7H6O+ 2 106.0413 -3.32
107.0491 C7H7O+ 2 107.0491 -0.72
109.064 C7H9O+ 2 109.0648 -7.65
115.0543 C9H7+ 2 115.0542 0.92
127.0523 C3H12O3P+ 2 127.0519 3.35
128.061 C10H8+ 2 128.0621 -7.86
139.0521 C4H12O3P+ 2 139.0519 1.52
141.0694 C11H9+ 2 141.0699 -3.47
152.0613 C12H8+ 2 152.0621 -5.22
153.0088 C7H6O2P+ 1 153.01 -7.62
153.0682 C5H14O3P+ 2 153.0675 4.57
154.0753 C5H15O3P+ 2 154.0753 -0.09
163.0541 C13H7+ 2 163.0542 -0.77
164.0613 C13H8+ 2 164.0621 -4.67
165.0699 C13H9+ 2 165.0699 0.08
166.0757 C6H15O3P+ 2 166.0753 2.16
167.0815 C6H16O3P+ 2 167.0832 -10.16
169.0064 C14H+ 2 169.0073 -5.33
176.0639 C14H8+ 2 176.0621 10.71
178.0772 C14H10+ 2 178.0777 -2.66
179.0845 C14H11+ 2 179.0855 -5.79
180.0901 C7H17O3P+ 2 180.091 -4.94
181.0646 C13H9O+ 2 181.0648 -0.92
181.1014 C14H13+ 2 181.1012 1.26
182.0678 C6H15O4P+ 1 182.0702 -13.37
195.0798 C14H11O+ 2 195.0804 -3.03
196.0878 C14H12O+ 2 196.0883 -2.12
197.0507 C13H10P+ 1 197.0515 -3.83
197.0897 C7H18O4P+ 1 197.0937 -20.49
200.0378 C12H9OP+ 1 200.0386 -3.97
202.078 C16H10+ 2 202.0777 1.31
210.0215 C13H7OP+ 1 210.0229 -6.48
213.0461 C13H10OP+ 1 213.0464 -1.28
215.0609 C13H12OP+ 1 215.062 -5.13
215.085 C17H11+ 2 215.0855 -2.5
226.078 C18H10+ 2 226.0777 1.37
226.0939 C15H15P+ 2 226.0906 14.56
227.084 C11H16O3P+ 2 227.0832 3.65
228.09 C11H17O3P+ 2 228.091 -4.4
239.0846 C19H11+ 2 239.0855 -3.79
240.0926 C19H12+ 2 240.0934 -3.09
241.1 C12H18O3P+ 2 241.0988 4.79
243.057 C14H12O2P+ 1 243.0569 0.39
255.1156 C13H20O3P+ 2 255.1145 4.59
303.0545 C19H12O2P+ 1 303.0569 -7.92
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
51.0232 1043.3 17
63.0235 1529.9 25
65.0388 41185.8 677
67.0547 241 3
77.0383 2421.8 39
78.0458 631.6 10
79.0544 1858.9 30
89.0391 868.1 14
91.0543 53582 880
94.0399 287.6 4
103.0518 230.5 3
105.0338 546.2 8
106.041 220.4 3
107.0491 1687 27
109.064 1008.5 16
115.0543 1624.3 26
127.0523 438.2 7
128.061 900.6 14
139.0521 534.8 8
141.0694 1655 27
152.0613 2712.1 44
153.0088 630.1 10
153.0682 1143.2 18
154.0753 399.1 6
163.0541 509.5 8
164.0613 2732.1 44
165.0699 60766.4 999
166.0757 11236.3 184
167.0815 658.6 10
169.0064 343.3 5
176.0639 258.2 4
178.0772 6175.9 101
179.0845 2308.2 37
180.0901 343.1 5
181.0646 2761.6 45
181.1014 423.3 6
182.0678 506.5 8
195.0798 8018.4 131
196.0878 4027.8 66
197.0507 439 7
197.0897 466.5 7
200.0378 443.2 7
202.078 284.3 4
210.0215 366.4 6
213.0461 695.7 11
215.0609 425.8 7
215.085 552.7 9
226.078 551.2 9
226.0939 228 3
227.084 231.5 3
228.09 218.5 3
239.0846 2279.9 37
240.0926 841.7 13
241.1 1179.6 19
243.057 951.8 15
255.1156 797 13
303.0545 202 3
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