ACCESSION: MSBNK-Antwerp_Univ-AN117703
RECORD_TITLE: Tri-o-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 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 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-1337
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$FOCUSED_ION: PRECURSOR_INTENSITY 286960.35
MS$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$SPLASH: splash10-014i-0219000000-beca5620c2136e75d893
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.16
91.0538 C7H7+ 2 91.0542 -4.43
105.0704 C8H9+ 1 105.0699 4.68
107.0486 C7H7O+ 2 107.0491 -5.03
121.0641 C8H9O+ 2 121.0648 -5.79
129.0672 C3H14O3P+ 2 129.0675 -2.37
141.0689 C11H9+ 2 141.0699 -6.64
152.0601 C5H13O3P+ 2 152.0597 2.49
153.0096 C7H6O2P+ 1 153.01 -2.29
153.0699 C12H9+ 2 153.0699 -0.07
165.0691 C13H9+ 2 165.0699 -4.41
166.077 C13H10+ 2 166.0777 -4.2
167.0816 C6H16O3P+ 2 167.0832 -9.44
178.0771 C14H10+ 2 178.0777 -3.16
179.0853 C14H11+ 2 179.0855 -1.28
180.0912 C7H17O3P+ 2 180.091 1.13
181.1006 C14H13+ 2 181.1012 -2.99
182.1056 C7H19O3P+ 2 182.1066 -5.82
183.0179 C8H8O3P+ 1 183.0206 -14.77
187.0151 C7H8O4P+ 2 187.0155 -1.97
189.0304 C7H10O4P+ 2 189.0311 -3.85
197.0948 C7H18O4P+ 2 197.0937 5.36
199.1125 C14H15O+ 2 199.1117 3.59
229.1012 C18H13+ 2 229.1012 0.13
239.0842 C12H16O3P+ 2 239.0832 4.28
241.0991 C12H18O3P+ 2 241.0988 1.14
243.0568 C14H12O2P+ 1 243.0569 -0.49
244.0587 C14H13O2P+ 1 244.0648 -24.73
255.1157 C20H15+ 2 255.1168 -4.41
256.1234 C13H21O3P+ 2 256.1223 4.25
257.1282 C13H22O3P+ 2 257.1301 -7.54
261.0674 C14H14O3P+ 2 261.0675 -0.59
262.0691 C14H15O3P+ 1 262.0753 -23.61
271.1475 C21H19+ 1 271.1481 -2.19
277.0618 C14H14O4P+ 2 277.0624 -2.21
279.0785 C14H16O4P+ 2 279.0781 1.44
351.1118 C21H20O3P+ 1 351.1145 -7.54
352.1142 C21H21O3P+ 1 352.1223 -22.82
369.125 C21H22O4P+ 1 369.125 -0.09
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0388 1039.8 6
91.0538 15318.9 91
105.0704 202.9 1
107.0486 1774.7 10
121.0641 286.4 1
129.0672 301.5 1
141.0689 334.1 1
152.0601 262.3 1
153.0096 776.5 4
153.0699 1285.7 7
165.0691 5826 34
166.077 13512.6 80
167.0816 745.9 4
178.0771 931.3 5
179.0853 3618.4 21
180.0912 708.1 4
181.1006 6634.4 39
182.1056 555.2 3
183.0179 242.5 1
187.0151 715.9 4
189.0304 3501.1 20
197.0948 2286.9 13
199.1125 415.6 2
229.1012 316.7 1
239.0842 318 1
241.0991 1293.9 7
243.0568 2422 14
244.0587 584.5 3
255.1157 236.8 1
256.1234 3634.8 21
257.1282 377.9 2
261.0674 4751.2 28
262.0691 755.1 4
271.1475 1035.5 6
277.0618 2136.6 12
279.0785 3965.9 23
351.1118 547.6 3
352.1142 282 1
369.125 167474.8 999
//
