ACCESSION: MSBNK-Antwerp_Univ-AN117702
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1480
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 369.1253
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 302215.8
MS$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$SPLASH: splash10-014i-0009000000-234a7728ffdb93d856d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0391 C5H5+ 1 65.0386 8.27
91.0544 C7H7+ 1 91.0542 1.73
105.0684 C8H9+ 2 105.0699 -13.76
107.048 C7H7O+ 2 107.0491 -10.86
109.0655 C7H9O+ 1 109.0648 6.72
115.0552 C9H7+ 1 115.0542 8.06
121.0652 C8H9O+ 2 121.0648 3.01
152.0616 C12H8+ 2 152.0621 -3.17
153.0091 C7H6O2P+ 1 153.01 -6.02
153.0675 C5H14O3P+ 2 153.0675 -0.04
165.0699 C13H9+ 2 165.0699 0.11
166.0773 C13H10+ 2 166.0777 -2.18
167.0812 C6H16O3P+ 1 167.0832 -11.56
169.1009 C13H13+ 2 169.1012 -1.9
178.0757 C14H10+ 2 178.0777 -11.36
179.0845 C14H11+ 2 179.0855 -5.98
180.0926 C14H12+ 2 180.0934 -4.34
181.0641 C13H9O+ 2 181.0648 -4.05
181.0998 C7H18O3P+ 2 181.0988 5.36
182.1025 C7H19O3P+ 1 182.1066 -22.84
187.0156 C7H8O4P+ 2 187.0155 0.58
189.0316 C7H10O4P+ 2 189.0311 2.6
197.0962 C14H13O+ 2 197.0961 0.77
241.1011 C19H13+ 2 241.1012 -0.25
242.1055 C12H19O3P+ 2 242.1066 -4.88
243.0567 C14H12O2P+ 1 243.0569 -0.89
256.1247 C20H16+ 2 256.1247 0.29
257.1339 C20H17+ 2 257.1325 5.41
261.0665 C14H14O3P+ 2 261.0675 -3.75
262.0674 C17H10O3+ 1 262.0624 18.83
271.1501 C21H19+ 1 271.1481 7.25
277.0619 C14H14O4P+ 2 277.0624 -1.78
279.0796 C21H11O+ 2 279.0804 -3.09
369.1251 C21H22O4P+ 1 369.125 0.08
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0391 939.6 4
91.0544 6916.6 30
105.0684 588 2
107.048 676 2
109.0655 434.8 1
115.0552 264.7 1
121.0652 323.3 1
152.0616 374.8 1
153.0091 718.2 3
153.0675 499.6 2
165.0699 3230.8 14
166.0773 5677.8 25
167.0812 466.4 2
169.1009 239.5 1
178.0757 560.8 2
179.0845 1559.9 6
180.0926 624 2
181.0641 243.7 1
181.0998 2600.6 11
182.1025 249.2 1
187.0156 276.3 1
189.0316 1446.5 6
197.0962 674.2 2
241.1011 555.5 2
242.1055 306 1
243.0567 760.7 3
256.1247 2730.7 12
257.1339 232.9 1
261.0665 2560.3 11
262.0674 533.5 2
271.1501 239.2 1
277.0619 1483.2 6
279.0796 1251.8 5
369.1251 225564.4 999
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