ACCESSION: MSBNK-Athens_Univ-AU247605
RECORD_TITLE: Tricresylphosphate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2476
CH$NAME: Tricresylphosphate
CH$NAME: Tri-P-cresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.1177458
CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS
78-32-0
CH$LINK: PUBCHEM
CID:6529
CH$LINK: INCHIKEY
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6281
CH$LINK: COMPTOX
DTXSID5052676
AC$INSTRUMENT: Bruker maXis Impact
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 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.712 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 369.1242
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0920000000-3b224d25fd04f6d818e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.055 C9H7+ 1 115.0542 6.45
128.0603 C3H13O3P+ 2 128.0597 4.56
129.07 C10H9+ 2 129.0699 1.03
139.0533 C11H7+ 2 139.0542 -6.52
141.069 C11H9+ 2 141.0699 -6.03
142.0727 C10[13]CH9+ 1 142.0738 -7.45
152.0625 C12H8+ 2 152.0621 2.75
153.0092 C7H6O2P+ 1 153.01 -5.2
153.0689 C12H9+ 2 153.0699 -6.46
154.0159 C7H7O2P+ 1 154.0178 -12.72
154.0727 C5H15O3P+ 1 154.0753 -16.83
163.0527 C6H12O3P+ 2 163.0519 5.28
164.061 C13H8+ 2 164.0621 -6.68
165.0688 C13H9+ 2 165.0699 -6.66
166.0762 C13H10+ 2 166.0777 -9.32
167.0803 C12[13]CH10+ 1 167.0816 -7.71
168.0567 C12H8O+ 2 168.057 -1.77
169.0987 C6H18O3P+ 2 169.0988 -0.45
171.0205 C7H8O3P+ 2 171.0206 -0.3
177.0672 C7H14O3P+ 2 177.0675 -1.48
178.076 C7H15O3P+ 2 178.0753 3.5
179.0837 C7H16O3P+ 2 179.0832 3.07
180.0912 C7H17O3P+ 2 180.091 1.29
181.0626 C6H14O4P+ 2 181.0624 1.1
181.1005 C14H13+ 2 181.1012 -3.79
182.1039 C7H19O3P+ 1 182.1066 -15.14
183.0774 C6H16O4P+ 2 183.0781 -3.91
184.0862 C6H17O4P+ 2 184.0859 1.75
189.0311 C7H10O4P+ 2 189.0311 0.04
195.08 C14H11O+ 2 195.0804 -2.51
196.0867 C14H12O+ 2 196.0883 -7.92
197.0917 C13[13]CH12O+ 1 197.0922 -2.53
198.1013 C7H19O4P+ 2 198.1015 -1.14
200.0367 C12H9OP+ 1 200.0386 -9.31
215.0605 C13H12OP+ 1 215.062 -7.32
226.0766 C18H10+ 2 226.0777 -4.96
229.0994 C11H18O3P+ 2 229.0988 2.63
233.0723 C13H14O2P+ 1 233.0726 -1.31
239.0859 C19H11+ 2 239.0855 1.38
240.0925 C19H12+ 2 240.0934 -3.37
241.0992 C19H13+ 2 241.1012 -8.4
242.1061 C18[13]CH13+ 1 242.1051 4.4
243.0552 C14H12O2P+ 1 243.0569 -7.2
244.0598 C13[13]CH12O2P+ 1 244.0608 -4.47
255.1166 C20H15+ 2 255.1168 -1.04
256.1252 C20H16+ 2 256.1247 1.96
257.1246 C19[13]CH16+ 1 257.1286 -15.23
261.0668 C14H14O3P+ 2 261.0675 -2.74
262.0679 C13[13]CH14O3P+ 1 262.0714 -13.29
279.0773 C14H16O4P+ 2 279.0781 -2.66
280.0818 C13[13]CH16O4P+ 1 280.082 -0.75
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
115.055 580 10
128.0603 356 6
129.07 440 7
139.0533 304 5
141.069 2224 38
142.0727 304 5
152.0625 1284 22
153.0092 820 14
153.0689 2280 39
154.0159 1320 23
154.0727 756 13
163.0527 664 11
164.061 836 14
165.0688 57284 999
166.0762 36432 635
167.0803 5308 92
168.0567 440 7
169.0987 312 5
171.0205 352 6
177.0672 328 5
178.076 3104 54
179.0837 4008 69
180.0912 1844 32
181.0626 852 14
181.1005 1828 31
182.1039 512 8
183.0774 496 8
184.0862 324 5
189.0311 968 16
195.08 3204 55
196.0867 10088 175
197.0917 1636 28
198.1013 408 7
200.0367 756 13
215.0605 1676 29
226.0766 396 6
229.0994 460 8
233.0723 372 6
239.0859 812 14
240.0925 1364 23
241.0992 3636 63
242.1061 828 14
243.0552 6360 110
244.0598 768 13
255.1166 2212 38
256.1252 1592 27
257.1246 396 6
261.0668 7240 126
262.0679 920 16
279.0773 3348 58
280.0818 484 8
//
