ACCESSION: MSBNK-Antwerp_Univ-AN117709
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1446
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min
MS$FOCUSED_ION: BASE_PEAK 391.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 124416.02
MS$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$SPLASH: splash10-014l-9700000000-e3b56ed26b6a1271ea5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0234 C5H3+ 1 63.0229 6.91
64.0307 C5H4+ 1 64.0308 -1.46
65.0384 C5H5+ 1 65.0386 -2.37
77.0382 C6H5+ 1 77.0386 -4.41
79.0539 C6H7+ 1 79.0542 -3.91
91.0538 C7H7+ 2 91.0542 -5.13
92.0575 H13O3P+ 1 92.0597 -23.88
94.0404 C6H6O+ 1 94.0413 -9.47
105.0328 C7H5O+ 2 105.0335 -6.64
107.048 C7H7O+ 2 107.0491 -10.29
115.0539 C9H7+ 2 115.0542 -2.62
119.0467 CH12O4P+ 2 119.0468 -0.19
121.0657 C8H9O+ 1 121.0648 7.27
139.0505 C4H12O3P+ 1 139.0519 -10.08
141.0697 C11H9+ 2 141.0699 -1.44
149.0127 C8H6OP+ 1 149.0151 -15.67
151.0526 C5H12O3P+ 2 151.0519 4.7
152.06 C5H13O3P+ 2 152.0597 2.08
153.0092 C7H6O2P+ 1 153.01 -5.25
153.0672 C5H14O3P+ 2 153.0675 -2.03
154.0779 C12H10+ 2 154.0777 1.13
155.0256 C7H8O2P+ 1 155.0256 -0.49
164.0624 C13H8+ 2 164.0621 2.35
165.0692 C13H9+ 2 165.0699 -3.86
166.0764 C6H15O3P+ 2 166.0753 6.68
167.0805 C6H16O3P+ 1 167.0832 -15.95
169.1005 C13H13+ 2 169.1012 -4.06
176.062 C14H8+ 2 176.0621 -0.43
177.0708 C14H9+ 2 177.0699 5.42
178.0764 C7H15O3P+ 2 178.0753 6.28
179.0837 C7H16O3P+ 2 179.0832 2.95
180.0891 C7H17O3P+ 2 180.091 -10.28
181.0624 C6H14O4P+ 2 181.0624 -0.11
181.1004 C14H13+ 2 181.1012 -4.32
182.0707 C6H15O4P+ 2 182.0702 2.22
189.0312 C7H10O4P+ 2 189.0311 0.25
195.0794 C14H11O+ 2 195.0804 -5.43
215.0833 C10H16O3P+ 2 215.0832 0.81
239.0818 C12H16O3P+ 2 239.0832 -5.5
240.0895 C12H17O3P+ 2 240.091 -6.13
241.1003 C19H13+ 2 241.1012 -3.65
243.0531 C14H12O2P+ 1 243.0569 -15.9
253.0991 C13H18O3P+ 2 253.0988 1.28
255.1168 C20H15+ 2 255.1168 0.06
279.0794 C21H11O+ 2 279.0804 -3.9
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
63.0234 964 23
64.0307 250.5 6
65.0384 14257 343
77.0382 1304.4 31
79.0539 875.5 21
91.0538 41420.3 999
92.0575 1953.9 47
94.0404 201.5 4
105.0328 447.8 10
107.048 2236.8 53
115.0539 668.5 16
119.0467 382.8 9
121.0657 289.5 6
139.0505 274.8 6
141.0697 1530.4 36
149.0127 401 9
151.0526 259.1 6
152.06 832.7 20
153.0092 535.2 12
153.0672 452.1 10
154.0779 300.8 7
155.0256 280.1 6
164.0624 405.7 9
165.0692 20675.3 498
166.0764 8388.2 202
167.0805 1206.9 29
169.1005 269.9 6
176.062 310.2 7
177.0708 276.6 6
178.0764 4668.4 112
179.0837 2290.1 55
180.0891 287.1 6
181.0624 794 19
181.1004 286.7 6
182.0707 247.5 5
189.0312 321 7
195.0794 292.6 7
215.0833 259.2 6
239.0818 461.7 11
240.0895 486 11
241.1003 1106.2 26
243.0531 260.1 6
253.0991 283.1 6
255.1168 323.7 7
279.0794 216.5 5
//
