ACCESSION: MSBNK-Antwerp_Univ-AN117503
RECORD_TITLE: Tri-m-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 1175
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Tri-m-tolyl phosphate
CH$NAME: Tri-M-cresyl phosphate
CH$NAME: tris(3-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
CH$LINK: CAS
563-04-2
CH$LINK: PUBCHEM
CID:11232
CH$LINK: INCHIKEY
RMLPZKRPSQVRAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10758
CH$LINK: COMPTOX
DTXSID4026216
AC$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 51-1472
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min
MS$FOCUSED_ION: BASE_PEAK 369.1255
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 384225.18
MS$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$SPLASH: splash10-014i-0119000000-4a6c92fcaefebf0d3f53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0382 C5H5+ 1 65.0386 -6.53
79.0549 C6H7+ 1 79.0542 8.71
91.0544 C7H7+ 1 91.0542 1.68
105.0691 C8H9+ 2 105.0699 -7.54
107.0496 C7H7O+ 1 107.0491 4.62
109.0639 H14O4P+ 2 109.0624 13.87
141.0697 C11H9+ 2 141.0699 -1.06
153.009 C7H6O2P+ 1 153.01 -6.54
153.069 C12H9+ 2 153.0699 -5.54
165.0694 C13H9+ 2 165.0699 -2.84
166.0772 C13H10+ 2 166.0777 -3.13
167.08 C6H16O3P+ 1 167.0832 -18.99
169.0035 C7H6O3P+ 2 169.0049 -8.55
178.0764 C7H15O3P+ 2 178.0753 5.76
179.0845 C14H11+ 2 179.0855 -5.99
180.0925 C14H12+ 2 180.0934 -4.48
181.1011 C14H13+ 2 181.1012 -0.68
182.1052 C7H19O3P+ 2 182.1066 -8.11
187.0158 C7H8O4P+ 2 187.0155 1.93
189.0315 C7H10O4P+ 2 189.0311 2.02
195.0794 C14H11O+ 2 195.0804 -5.18
196.0891 C14H12O+ 2 196.0883 4.38
197.0939 C7H18O4P+ 2 197.0937 0.94
199.1119 C14H15O+ 2 199.1117 0.75
215.0622 C13H12OP+ 1 215.062 0.89
241.1022 C19H13+ 2 241.1012 4.39
243.0566 C14H12O2P+ 1 243.0569 -1.45
244.0601 C14H13O2P+ 1 244.0648 -19.08
255.118 C20H15+ 2 255.1168 4.4
256.1258 C20H16+ 2 256.1247 4.63
257.1259 C13H22O3P+ 1 257.1301 -16.27
261.0672 C14H14O3P+ 2 261.0675 -1.07
262.0728 C14H15O3P+ 2 262.0753 -9.72
271.1485 C21H19+ 1 271.1481 1.29
279.0788 C14H16O4P+ 2 279.0781 2.52
280.0812 C14H17O4P+ 1 280.0859 -16.75
333.1075 C21H18O2P+ 2 333.1039 10.96
351.1152 C21H20O3P+ 1 351.1145 2.21
369.125 C21H22O4P+ 1 369.125 -0.03
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0382 1103.6 4
79.0549 257 1
91.0544 6674.3 27
105.0691 323.7 1
107.0496 984.6 4
109.0639 836.3 3
141.0697 255.2 1
153.009 506.7 2
153.069 1174.2 4
165.0694 9520.8 38
166.0772 16647.2 67
167.08 1742.9 7
169.0035 309.2 1
178.0764 726.7 2
179.0845 2704.6 11
180.0925 779.8 3
181.1011 5792.7 23
182.1052 338.1 1
187.0158 280.1 1
189.0315 2672.6 10
195.0794 251.6 1
196.0891 1636.9 6
197.0939 360.2 1
199.1119 990.8 4
215.0622 249 1
241.1022 1543.4 6
243.0566 10983 44
244.0601 1220.5 4
255.118 387.2 1
256.1258 3728.5 15
257.1259 527.3 2
261.0672 8479 34
262.0728 457.9 1
271.1485 773.7 3
279.0788 4866 19
280.0812 796.8 3
333.1075 364.2 1
351.1152 1274.1 5
369.125 245046.8 999
//
