ACCESSION: MSBNK-Antwerp_Univ-AN117510
RECORD_TITLE: Tri-m-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 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 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1419
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$FOCUSED_ION: PRECURSOR_INTENSITY 239553.98
MS$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$SPLASH: splash10-014i-7900000000-514ce7d501464bad6b87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0231 C5H3+ 1 63.0229 3.12
65.0388 C5H5+ 1 65.0386 4.02
74.0142 C6H2+ 1 74.0151 -12.15
77.039 C6H5+ 1 77.0386 5.7
79.0539 C6H7+ 1 79.0542 -4.47
89.0394 C7H5+ 1 89.0386 8.9
90.0461 C7H6+ 2 90.0464 -3.24
91.0542 C7H7+ 1 91.0542 -0.63
92.0576 H13O3P+ 1 92.0597 -23.05
94.0414 C6H6O+ 1 94.0413 0.97
106.0406 C7H6O+ 2 106.0413 -7.03
107.0487 C7H7O+ 2 107.0491 -4.57
109.0652 C7H9O+ 1 109.0648 3.42
115.0538 C9H7+ 2 115.0542 -4
129.0674 C3H14O3P+ 2 129.0675 -0.72
133.021 C8H6P+ 1 133.0202 6.05
139.0533 C11H7+ 2 139.0542 -6.66
141.0692 C11H9+ 2 141.0699 -4.89
151.053 C5H12O3P+ 2 151.0519 7.56
152.0614 C12H8+ 2 152.0621 -4.44
153.0087 C7H6O2P+ 1 153.01 -8.63
153.0694 C12H9+ 2 153.0699 -3.31
154.0753 C5H15O3P+ 2 154.0753 -0.15
163.0545 C13H7+ 2 163.0542 1.92
164.062 C13H8+ 2 164.0621 -0.6
165.0699 C13H9+ 2 165.0699 -0.11
166.0757 C6H15O3P+ 2 166.0753 2.42
167.0822 C6H16O3P+ 2 167.0832 -5.72
169.0996 C6H18O3P+ 2 169.0988 4.48
176.0605 C7H13O3P+ 2 176.0597 4.65
177.0706 C14H9+ 2 177.0699 4.36
178.077 C14H10+ 2 178.0777 -3.79
179.0836 C7H16O3P+ 2 179.0832 2.6
180.0923 C14H12+ 2 180.0934 -5.78
181.0639 C13H9O+ 2 181.0648 -5.06
182.0684 C6H15O4P+ 2 182.0702 -10.23
194.0711 C7H15O4P+ 2 194.0702 4.35
195.08 C14H11O+ 2 195.0804 -2.42
196.0879 C14H12O+ 2 196.0883 -1.78
197.0938 C7H18O4P+ 2 197.0937 0.62
200.0382 C12H9OP+ 1 200.0386 -1.99
213.0475 C13H10OP+ 1 213.0464 5.26
215.0836 C10H16O3P+ 2 215.0832 2.27
226.0767 C18H10+ 2 226.0777 -4.41
228.0911 C11H17O3P+ 2 228.091 0.72
239.0863 C19H11+ 2 239.0855 3.08
240.0925 C19H12+ 2 240.0934 -3.62
241.1018 C19H13+ 2 241.1012 2.49
243.0582 C14H12O2P+ 1 243.0569 5.08
253.1016 C20H13+ 2 253.1012 1.61
254.1078 C20H14+ 2 254.109 -4.62
255.1166 C20H15+ 2 255.1168 -0.72
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
63.0231 2119.7 31
65.0388 45241.5 671
74.0142 213.3 3
77.039 3128.5 46
79.0539 1119.3 16
89.0394 595.4 8
90.0461 356.3 5
91.0542 44559.7 661
92.0576 1419.6 21
94.0414 217.4 3
106.0406 318.2 4
107.0487 1311.9 19
109.0652 573.2 8
115.0538 1836.3 27
129.0674 330 4
133.021 216.9 3
139.0533 525 7
141.0692 2394.8 35
151.053 306 4
152.0614 3106.9 46
153.0087 454.3 6
153.0694 2403.9 35
154.0753 405.9 6
163.0545 447.9 6
164.062 2244.4 33
165.0699 67306.3 999
166.0757 7225.2 107
167.0822 343.9 5
169.0996 287.5 4
176.0605 287.7 4
177.0706 561.3 8
178.077 4843.2 71
179.0836 1940.8 28
180.0923 775.1 11
181.0639 3460.4 51
182.0684 306.9 4
194.0711 248.4 3
195.08 9314.8 138
196.0879 2802.7 41
197.0938 393 5
200.0382 532.3 7
213.0475 417.6 6
215.0836 570.3 8
226.0767 784.2 11
228.0911 493.1 7
239.0863 2903.2 43
240.0925 1538 22
241.1018 884.1 13
243.0582 256 3
253.1016 683.5 10
254.1078 352.5 5
255.1166 369.8 5
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