ACCESSION: MSBNK-Antwerp_Univ-AN117704
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1475
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 369.1252
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 256757.72
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$SPLASH: splash10-014i-3839000000-ae159fe5f652b31a37cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -5.27
  65.0382 C5H5+ 1 65.0386 -5.75
  79.0547 C6H7+ 1 79.0542 6.17
  91.0544 C7H7+ 1 91.0542 2
  92.0585 H13O3P+ 1 92.0597 -13.23
  98.9847 H4O4P+ 1 98.9842 4.85
  105.0694 C8H9+ 2 105.0699 -4.35
  107.0485 C7H7O+ 2 107.0491 -6.23
  109.0642 C7H9O+ 2 109.0648 -5.78
  115.0528 C9H7+ 2 115.0542 -12.23
  121.0644 C8H9O+ 2 121.0648 -2.92
  129.0712 C10H9+ 1 129.0699 10.15
  141.0687 C11H9+ 2 141.0699 -8.08
  143.0842 C4H16O3P+ 2 143.0832 7.61
  152.0604 C5H13O3P+ 2 152.0597 4.72
  153.0107 C7H6O2P+ 1 153.01 4.9
  153.0691 C12H9+ 2 153.0699 -4.93
  154.0734 C5H15O3P+ 1 154.0753 -12.26
  155.0252 C7H8O2P+ 1 155.0256 -3.14
  165.0694 C13H9+ 2 165.0699 -2.64
  166.0772 C13H10+ 2 166.0777 -2.86
  167.0248 C8H8O2P+ 1 167.0256 -5.04
  167.0804 C6H16O3P+ 1 167.0832 -16.41
  171.0213 C7H8O3P+ 2 171.0206 4.36
  177.0739 C14H9+ 1 177.0699 22.98
  178.0781 C14H10+ 2 178.0777 2.43
  179.0855 C14H11+ 2 179.0855 -0.16
  180.091 C7H17O3P+ 2 180.091 0.21
  181.1004 C14H13+ 2 181.1012 -4.11
  182.0722 C13H10O+ 2 182.0726 -2.36
  182.1034 C7H19O3P+ 1 182.1066 -17.8
  184.9997 C7H6O4P+ 2 184.9998 -0.55
  187.0148 C7H8O4P+ 2 187.0155 -3.46
  188.0213 C7H9O4P+ 2 188.0233 -10.58
  189.0308 C7H10O4P+ 2 189.0311 -1.7
  193.0989 C8H18O3P+ 2 193.0988 0.5
  197.0951 C14H13O+ 2 197.0961 -5.22
  198.0969 C7H19O4P+ 1 198.1015 -23.67
  199.1098 C7H20O4P+ 2 199.1094 1.91
  225.0455 C14H10OP+ 1 225.0464 -4.02
  229.1023 C18H13+ 2 229.1012 4.94
  241.1011 C19H13+ 2 241.1012 -0.42
  242.1085 C19H14+ 2 242.109 -2.21
  243.0569 C14H12O2P+ 1 243.0569 -0.15
  244.0611 C14H13O2P+ 1 244.0648 -14.92
  254.1067 C13H19O3P+ 2 254.1066 0.35
  255.1157 C20H15+ 2 255.1168 -4.28
  256.1246 C20H16+ 2 256.1247 -0.39
  257.128 C13H22O3P+ 2 257.1301 -8.07
  259.051 C14H12O3P+ 2 259.0519 -3.43
  261.0673 C14H14O3P+ 2 261.0675 -0.63
  262.0654 C17H10O3+ 1 262.0624 11.42
  271.1469 C21H19+ 1 271.1481 -4.65
  277.0616 C14H14O4P+ 2 277.0624 -3.14
  278.0662 C14H15O4P+ 2 278.0702 -14.62
  279.0783 C14H16O4P+ 2 279.0781 0.76
  280.0822 C14H17O4P+ 2 280.0859 -13.1
  333.1041 C21H18O2P+ 2 333.1039 0.67
  351.1129 C21H20O3P+ 1 351.1145 -4.42
  369.125 C21H22O4P+ 1 369.125 0.07
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0176 262.7 3
  65.0382 1099.5 13
  79.0547 261.1 3
  91.0544 30028.6 363
  92.0585 1535.9 18
  98.9847 314.7 3
  105.0694 611.9 7
  107.0485 2700.4 32
  109.0642 509.1 6
  115.0528 375.6 4
  121.0644 1008.2 12
  129.0712 386.6 4
  141.0687 309 3
  143.0842 414.3 5
  152.0604 330.8 4
  153.0107 1551.7 18
  153.0691 1568 19
  154.0734 390.3 4
  155.0252 240.1 2
  165.0694 12012 145
  166.0772 20451.7 247
  167.0248 1128.2 13
  167.0804 1386.5 16
  171.0213 343.1 4
  177.0739 289.1 3
  178.0781 1674.3 20
  179.0855 7455.7 90
  180.091 793.4 9
  181.1004 9694.8 117
  182.0722 639.1 7
  182.1034 1215 14
  184.9997 609.3 7
  187.0148 843.7 10
  188.0213 238.3 2
  189.0308 5558.9 67
  193.0989 203.8 2
  197.0951 5110.2 61
  198.0969 269.3 3
  199.1098 813.1 9
  225.0455 313.7 3
  229.1023 217.3 2
  241.1011 2153.7 26
  242.1085 330.8 4
  243.0569 4041.4 48
  244.0611 381.2 4
  254.1067 206.4 2
  255.1157 531.1 6
  256.1246 4395.3 53
  257.128 740.9 8
  259.051 505.9 6
  261.0673 6893.9 83
  262.0654 677.7 8
  271.1469 2403.8 29
  277.0616 2988.5 36
  278.0662 544.5 6
  279.0783 6900.1 83
  280.0822 588.3 7
  333.1041 626.4 7
  351.1129 894.8 10
  369.125 82439.5 999
//