ACCESSION: MSBNK-Antwerp_Univ-AN117711
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1215
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$FOCUSED_ION: PRECURSOR_INTENSITY 126742.2
MS$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$SPLASH: splash10-014l-9700000000-47b833ffc439727cbca8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0232 C4H3+ 1 51.0229 5.76
65.0383 C5H5+ 1 65.0386 -4.8
77.0376 C6H5+ 1 77.0386 -13.31
79.0538 C6H7+ 1 79.0542 -5.67
91.0539 C7H7+ 2 91.0542 -3.78
92.0582 H13O3P+ 1 92.0597 -16.54
103.0546 C8H7+ 1 103.0542 3.68
105.0342 C7H5O+ 1 105.0335 6.47
107.0492 C7H7O+ 2 107.0491 0.23
109.0649 C7H9O+ 2 109.0648 0.91
115.0541 C2H12O3P+ 2 115.0519 19.72
119.047 CH12O4P+ 2 119.0468 1.69
121.0649 C8H9O+ 2 121.0648 0.8
128.0607 C10H8+ 2 128.0621 -10.5
129.0687 C3H14O3P+ 2 129.0675 9.04
141.0687 C11H9+ 2 141.0699 -8.05
151.0531 C12H7+ 2 151.0542 -7.53
152.0605 C5H13O3P+ 2 152.0597 5.61
153.0667 C5H14O3P+ 2 153.0675 -5.07
154.0767 C12H10+ 2 154.0777 -6.21
155.0827 C5H16O3P+ 2 155.0832 -2.77
164.0606 C6H13O3P+ 2 164.0597 5.84
165.0693 C13H9+ 2 165.0699 -3.79
166.0758 C6H15O3P+ 2 166.0753 2.82
167.0813 C6H16O3P+ 1 167.0832 -10.98
169.1007 C13H13+ 2 169.1012 -2.95
176.0597 C7H13O3P+ 2 176.0597 0.34
177.0701 C14H9+ 2 177.0699 1.51
178.0766 C14H10+ 2 178.0777 -6.25
179.082 C7H16O3P+ 2 179.0832 -6.3
180.0872 C7H17O3P+ 1 180.091 -20.84
181.0634 C6H14O4P+ 2 181.0624 5.64
181.1007 C14H13+ 2 181.1012 -2.86
182.071 C6H15O4P+ 2 182.0702 4.06
189.0323 C14H5O+ 2 189.0335 -6.21
196.0876 C14H12O+ 2 196.0883 -3.15
215.0821 C10H16O3P+ 2 215.0832 -5.02
228.0908 C11H17O3P+ 2 228.091 -0.89
239.0841 C12H16O3P+ 2 239.0832 3.94
241.1003 C19H13+ 2 241.1012 -3.7
253.0995 C13H18O3P+ 2 253.0988 2.86
255.1156 C13H20O3P+ 2 255.1145 4.51
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
51.0232 281.1 7
65.0383 18688.2 481
77.0376 1261.9 32
79.0538 611.8 15
91.0539 38773.7 999
92.0582 1910.2 49
103.0546 586.3 15
105.0342 365.1 9
107.0492 1803 46
109.0649 307.6 7
115.0541 1002.7 25
119.047 251.6 6
121.0649 211.5 5
128.0607 290.2 7
129.0687 227.6 5
141.0687 930.5 23
151.0531 257.6 6
152.0605 1483.5 38
153.0667 603.5 15
154.0767 735.1 18
155.0827 223.3 5
164.0606 677.3 17
165.0693 25097.9 646
166.0758 6338.8 163
167.0813 691.1 17
169.1007 533.8 13
176.0597 296.1 7
177.0701 522.5 13
178.0766 6046.5 155
179.082 2026.1 52
180.0872 286.1 7
181.0634 861.3 22
181.1007 573.8 14
182.071 349.2 8
189.0323 264.5 6
196.0876 489.8 12
215.0821 216 5
228.0908 283.7 7
239.0841 727.4 18
241.1003 979.6 25
253.0995 273.5 7
255.1156 503.9 12
//
