ACCESSION: MSBNK-Antwerp_Univ-AN117712
RECORD_TITLE: Tri-o-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 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 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1491
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min
MS$FOCUSED_ION: BASE_PEAK 391.1073
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 113967.93
MS$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$SPLASH: splash10-014l-9600000000-5e4e52933fc26db004d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0227 C4H3+ 1 51.0229 -4.11
63.0234 C5H3+ 1 63.0229 6.82
65.0385 C5H5+ 1 65.0386 -0.55
77.0389 C6H5+ 1 77.0386 3.59
79.0549 C6H7+ 1 79.0542 8.99
89.0386 C7H5+ 1 89.0386 0.01
91.054 C7H7+ 2 91.0542 -2.82
103.0522 C8H7+ 2 103.0542 -19.56
105.0313 C7H5O+ 2 105.0335 -20.63
107.0491 C7H7O+ 2 107.0491 -0.13
115.0509 C2H12O3P+ 1 115.0519 -8.39
137.0159 C7H6OP+ 1 137.0151 5.75
141.0669 C4H14O3P+ 2 141.0675 -3.98
142.0738 C4H15O3P+ 1 142.0753 -10.64
151.0524 C5H12O3P+ 2 151.0519 3.32
152.0607 C5H13O3P+ 2 152.0597 6.92
153.0084 C7H6O2P+ 1 153.01 -10.28
153.068 C5H14O3P+ 2 153.0675 3.35
154.0756 C5H15O3P+ 2 154.0753 1.91
163.0537 C13H7+ 2 163.0542 -3.34
164.061 C13H8+ 2 164.0621 -6.7
165.069 C13H9+ 2 165.0699 -5.04
166.0744 C6H15O3P+ 2 166.0753 -5.55
167.0815 C6H16O3P+ 2 167.0832 -9.84
169.0012 C7H6O3P+ 1 169.0049 -22.22
178.0772 C14H10+ 2 178.0777 -2.65
179.0837 C7H16O3P+ 2 179.0832 3.19
181.0645 C13H9O+ 2 181.0648 -1.78
182.0733 C13H10O+ 2 182.0726 3.73
195.0784 C7H16O4P+ 2 195.0781 1.43
216.0661 C13H13OP+ 1 216.0699 -17.26
216.0924 C17H12+ 2 216.0934 -4.48
229.0394 C13H10O2P+ 1 229.0413 -8.27
239.0845 C19H11+ 2 239.0855 -4.32
240.0935 C19H12+ 2 240.0934 0.57
241.0997 C12H18O3P+ 2 241.0988 3.63
243.0582 C14H12O2P+ 1 243.0569 5.07
253.0987 C13H18O3P+ 2 253.0988 -0.56
255.1191 C20H15+ 2 255.1168 8.82
256.1164 C13H21O3P+ 1 256.1223 -22.83
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.0227 244.3 7
63.0234 902 29
65.0385 26045.8 848
77.0389 1198.3 39
79.0549 605.8 19
89.0386 259.2 8
91.054 30669.2 999
103.0522 254.6 8
105.0313 667.5 21
107.0491 1039.4 33
115.0509 255.4 8
137.0159 203.6 6
141.0669 845.9 27
142.0738 294.4 9
151.0524 507.3 16
152.0607 1686.8 54
153.0084 267.5 8
153.068 851.1 27
154.0756 349.2 11
163.0537 273.2 8
164.061 282.3 9
165.069 21012.5 684
166.0744 3517.4 114
167.0815 218 7
169.0012 224 7
178.0772 4240.7 138
179.0837 1272 41
181.0645 630.6 20
182.0733 556.3 18
195.0784 508.7 16
216.0661 257.8 8
216.0924 210.9 6
229.0394 233.5 7
239.0845 773.1 25
240.0935 644 20
241.0997 968.1 31
243.0582 242.2 7
253.0987 266.1 8
255.1191 313.3 10
256.1164 280.9 9
//
