ACCESSION: MSBNK-Antwerp_Univ-AN117806
RECORD_TITLE: Tri-p-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 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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1459
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min
MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 246673.07
MS$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$SPLASH: splash10-014l-3930000000-12326f6ac95998441f78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0381 C4H5+ 1 53.0386 -9.82
65.0389 C5H5+ 1 65.0386 4.48
77.0388 C6H5+ 1 77.0386 2.89
79.0548 C6H7+ 1 79.0542 7.38
90.0468 C7H6+ 1 90.0464 4.73
91.0543 C7H7+ 1 91.0542 1.31
92.0585 H13O3P+ 1 92.0597 -12.66
105.0701 C8H9+ 2 105.0699 2.11
107.0492 C7H7O+ 2 107.0491 0.43
108.0563 H13O4P+ 2 108.0546 16.15
109.0643 C7H9O+ 2 109.0648 -4.73
115.0528 C2H12O3P+ 2 115.0519 7.86
121.0648 C8H9O+ 2 121.0648 0.27
141.0693 C11H9+ 2 141.0699 -3.97
143.0839 C4H16O3P+ 2 143.0832 5.24
152.0608 C5H13O3P+ 2 152.0597 7.44
153.0088 C7H6O2P+ 1 153.01 -7.82
153.0695 C12H9+ 2 153.0699 -2.68
154.0167 C7H7O2P+ 1 154.0178 -7.14
154.0734 C5H15O3P+ 1 154.0753 -12.68
155.0819 C5H16O3P+ 2 155.0832 -8.19
165.0696 C13H9+ 2 165.0699 -1.58
166.0774 C13H10+ 2 166.0777 -1.93
167.0809 C6H16O3P+ 1 167.0832 -13.24
178.0793 C14H10+ 2 178.0777 9.21
179.0846 C14H11+ 2 179.0855 -5.19
180.0922 C14H12+ 2 180.0934 -6.35
181.064 C13H9O+ 2 181.0648 -4.6
181.1014 C14H13+ 2 181.1012 1.05
182.1082 C7H19O3P+ 2 182.1066 8.79
184.0881 C13H12O+ 2 184.0883 -1.11
189.0312 C7H10O4P+ 2 189.0311 0.4
195.0794 C14H11O+ 2 195.0804 -5.14
196.0872 C14H12O+ 2 196.0883 -5.48
197.0931 C7H18O4P+ 2 197.0937 -3.06
199.1114 C14H15O+ 2 199.1117 -1.6
200.0386 C12H9OP+ 1 200.0386 0.14
215.0615 C13H12OP+ 1 215.062 -2.68
216.068 C13H13OP+ 1 216.0699 -8.37
229.1002 C18H13+ 2 229.1012 -4.09
233.0715 C13H14O2P+ 1 233.0726 -4.78
234.0728 C16H10O2+ 1 234.0675 22.63
239.081 C12H16O3P+ 2 239.0832 -9.14
240.0933 C19H12+ 2 240.0934 -0.03
241.1 C12H18O3P+ 2 241.0988 4.91
243.0568 C14H12O2P+ 1 243.0569 -0.55
244.0602 C14H13O2P+ 1 244.0648 -18.6
255.1158 C20H15+ 2 255.1168 -3.94
256.1236 C20H16+ 2 256.1247 -4.11
257.1254 C13H22O3P+ 1 257.1301 -18.27
261.0664 C14H14O3P+ 2 261.0675 -4.12
270.1425 C21H18+ 1 270.1403 8.08
279.0773 C14H16O4P+ 2 279.0781 -2.68
280.0797 C14H17O4P+ 2 280.0859 -22.04
333.1031 C21H18O2P+ 1 333.1039 -2.29
369.1248 C21H22O4P+ 1 369.125 -0.59
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0381 234.6 5
65.0389 4618.5 117
77.0388 3455.9 88
79.0548 4376 111
90.0468 717.1 18
91.0543 33556.3 855
92.0585 1043.6 26
105.0701 425 10
107.0492 13548.4 345
108.0563 1038.1 26
109.0643 1263 32
115.0528 262.4 6
121.0648 253.5 6
141.0693 2289.4 58
143.0839 531 13
152.0608 834.6 21
153.0088 1208.6 30
153.0695 2447.6 62
154.0167 638.1 16
154.0734 279.8 7
155.0819 448.2 11
165.0696 30727.1 783
166.0774 39192 999
167.0809 3873.5 98
178.0793 1003.5 25
179.0846 3413.1 86
180.0922 1054.2 26
181.064 353.8 9
181.1014 4080.7 104
182.1082 385.4 9
184.0881 251.8 6
189.0312 1139 29
195.0794 740.2 18
196.0872 5047.6 128
197.0931 864.6 22
199.1114 1372.8 34
200.0386 213.1 5
215.0615 1378.1 35
216.068 201.1 5
229.1002 411.7 10
233.0715 429.4 10
234.0728 224.3 5
239.081 307.9 7
240.0933 343.1 8
241.1 2265.1 57
243.0568 21993.1 560
244.0602 2164.6 55
255.1158 1621 41
256.1236 4126.1 105
257.1254 901.9 22
261.0664 4311.7 109
270.1425 218.3 5
279.0773 10117.3 257
280.0797 923.7 23
333.1031 244.6 6
369.1248 9191.3 234
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