ACCESSION: MSBNK-Antwerp_Univ-AN117803
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 15eV; 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 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1490
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min
MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 312569.35
MS$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$SPLASH: splash10-014i-0119000000-bcd66ee1282c4af0be23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.85
77.0378 C6H5+ 1 77.0386 -10.68
79.0557 C6H7+ 1 79.0542 19.19
90.0461 C7H6+ 2 90.0464 -3.16
91.0539 C7H7+ 2 91.0542 -3.17
107.0492 C7H7O+ 2 107.0491 0.14
109.0638 C7H9O+ 2 109.0648 -9.06
121.0651 C8H9O+ 2 121.0648 2.68
129.0703 C10H9+ 2 129.0699 3.51
141.0713 C11H9+ 1 141.0699 9.97
153.0709 C12H9+ 2 153.0699 6.98
154.0166 C7H7O2P+ 1 154.0178 -7.97
154.0721 C5H15O3P+ 1 154.0753 -21
156.0897 C5H17O3P+ 2 156.091 -8.14
165.0696 C13H9+ 2 165.0699 -1.77
166.0773 C13H10+ 2 166.0777 -2.64
167.0825 C6H16O3P+ 2 167.0832 -4.17
179.0861 C14H11+ 2 179.0855 3.41
180.0908 C7H17O3P+ 2 180.091 -1.25
181.1007 C14H13+ 2 181.1012 -2.67
189.0307 C7H10O4P+ 2 189.0311 -2.16
193.0981 C8H18O3P+ 2 193.0988 -3.49
195.0802 C14H11O+ 2 195.0804 -1.32
196.086 C14H12O+ 2 196.0883 -11.69
199.1119 C14H15O+ 2 199.1117 0.84
215.0621 C13H12OP+ 1 215.062 0.46
215.0854 C17H11+ 2 215.0855 -0.51
229.0994 C11H18O3P+ 2 229.0988 2.64
241.0996 C12H18O3P+ 2 241.0988 3.49
243.0566 C14H12O2P+ 1 243.0569 -1.32
244.0595 C14H13O2P+ 1 244.0648 -21.64
256.124 C20H16+ 2 256.1247 -2.37
257.1273 C13H22O3P+ 2 257.1301 -10.9
261.0672 C14H14O3P+ 2 261.0675 -1.15
262.0693 C14H15O3P+ 1 262.0753 -23.1
270.1012 C13H19O4P+ 2 270.1015 -1.23
271.1461 C21H19+ 1 271.1481 -7.34
279.0783 C14H16O4P+ 2 279.0781 0.78
280.0789 C14H17O4P+ 2 280.0859 -24.88
333.1049 C21H18O2P+ 2 333.1039 2.98
369.1246 C21H22O4P+ 1 369.125 -1.13
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
65.0388 1323.8 6
77.0378 462.2 2
79.0557 886 4
90.0461 261.5 1
91.0539 5548.1 27
107.0492 3220.5 15
109.0638 422 2
121.0651 265.6 1
129.0703 559.8 2
141.0713 408.8 2
153.0709 537 2
154.0166 315.7 1
154.0721 260.8 1
156.0897 241.4 1
165.0696 6622.3 32
166.0773 13781 67
167.0825 744.7 3
179.0861 456.2 2
180.0908 398 1
181.1007 3045.9 14
189.0307 1216.2 5
193.0981 207.2 1
195.0802 240.8 1
196.086 603.3 2
199.1119 1036.2 5
215.0621 304.1 1
215.0854 227 1
229.0994 401.1 1
241.0996 674.9 3
243.0566 8747.8 42
244.0595 703.5 3
256.124 4332.5 21
257.1273 758.6 3
261.0672 6696.5 32
262.0693 846.3 4
270.1012 265.9 1
271.1461 552.6 2
279.0783 4753.2 23
280.0789 303 1
333.1049 319.5 1
369.1246 203472.3 999
//
