ACCESSION: MSBNK-Antwerp_Univ-AN117710
RECORD_TITLE: Tri-o-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 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 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1482
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$FOCUSED_ION: PRECURSOR_INTENSITY 101421.06
MS$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$SPLASH: splash10-014l-9500000000-405d5a23dbf083c4ce5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 4.18
63.0234 C5H3+ 1 63.0229 7.12
65.0386 C5H5+ 1 65.0386 0.16
77.0384 C6H5+ 1 77.0386 -2.63
79.0542 C6H7+ 1 79.0542 -0.52
89.0361 H10O3P+ 1 89.0362 -1.15
91.0539 C7H7+ 2 91.0542 -3.18
92.0575 H13O3P+ 1 92.0597 -23.74
105.0324 C7H5O+ 2 105.0335 -10.25
107.049 C7H7O+ 2 107.0491 -1.12
115.0536 C2H12O3P+ 2 115.0519 15.23
121.0631 CH14O4P+ 2 121.0624 5.79
128.0634 C10H8+ 1 128.0621 10.78
139.0534 C11H7+ 2 139.0542 -5.63
141.069 C11H9+ 2 141.0699 -6.45
150.0461 C12H6+ 2 150.0464 -2.29
152.0612 C12H8+ 2 152.0621 -5.6
153.0682 C5H14O3P+ 2 153.0675 4.28
154.0773 C12H10+ 2 154.0777 -2.46
163.0551 C13H7+ 2 163.0542 5.36
164.0613 C13H8+ 2 164.0621 -4.35
165.0695 C13H9+ 2 165.0699 -2.12
166.0749 C6H15O3P+ 2 166.0753 -2.59
167.0816 C6H16O3P+ 2 167.0832 -9.15
176.0617 C14H8+ 2 176.0621 -1.81
177.0692 C14H9+ 2 177.0699 -3.85
178.0773 C14H10+ 2 178.0777 -2.43
179.0829 C7H16O3P+ 2 179.0832 -1.23
182.0701 C6H15O4P+ 2 182.0702 -0.92
195.0786 C7H16O4P+ 2 195.0781 2.55
239.0862 C19H11+ 2 239.0855 2.79
240.092 C12H17O3P+ 2 240.091 4.17
241.103 C19H13+ 2 241.1012 7.49
253.0982 C13H18O3P+ 2 253.0988 -2.41
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0231 563.6 21
63.0234 1097.2 42
65.0386 24191.4 940
77.0384 1471.9 57
79.0542 595.6 23
89.0361 221 8
91.0539 25693.6 999
92.0575 529.6 20
105.0324 278.2 10
107.049 391.6 15
115.0536 1552.1 60
121.0631 208.3 8
128.0634 451.2 17
139.0534 224 8
141.069 639.9 24
150.0461 216 8
152.0612 1158.9 45
153.0682 1273.3 49
154.0773 411.2 15
163.0551 304.4 11
164.0613 974.1 37
165.0695 19813.2 770
166.0749 2052.4 79
167.0816 404.3 15
176.0617 266 10
177.0692 373 14
178.0773 3635.4 141
179.0829 806.8 31
182.0701 214.2 8
195.0786 415.2 16
239.0862 696.7 27
240.092 559.7 21
241.103 527.6 20
253.0982 223.3 8
//
