ACCESSION: MSBNK-Athens_Univ-AU247603
RECORD_TITLE: Tricresylphosphate; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 12.725 min
AC$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$SPLASH: splash10-014i-0669000000-292542e1e40e07e4c97b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0688 C11H9+ 2 141.0699 -7.31
153.0093 C7H6O2P+ 1 153.01 -4.66
153.0694 C12H9+ 2 153.0699 -3.33
154.0147 C7H7O2P+ 1 154.0178 -20.56
165.0688 C13H9+ 2 165.0699 -6.27
166.0765 C13H10+ 2 166.0777 -7.3
167.0796 C12[13]CH10+ 1 167.0816 -12.26
179.0844 C14H11+ 2 179.0855 -6.18
180.0892 C7H17O3P+ 2 180.091 -9.96
181.1 C14H13+ 2 181.1012 -6.45
182.1044 C13[13]CH13+ 1 182.1051 -3.91
189.0301 C7H10O4P+ 2 189.0311 -5.59
196.0872 C14H12O+ 2 196.0883 -5.55
197.0942 C7H18O4P+ 2 197.0937 2.62
199.1099 C14H15O+ 2 199.1117 -9.48
200.1138 C13[13]CH15O+ 1 200.1156 -9.31
215.0589 C13H12OP+ 1 215.062 -14.4
233.0712 C13H14O2P+ 1 233.0726 -5.91
241.0995 C12H18O3P+ 2 241.0988 2.9
242.107 C12H19O3P+ 2 242.1066 1.37
243.0557 C14H12O2P+ 1 243.0569 -5.3
244.061 C13[13]CH12O2P+ 1 244.0608 0.59
255.114 C13H20O3P+ 2 255.1145 -1.78
256.1245 C20H16+ 2 256.1247 -0.54
257.1277 C19[13]CH16+ 1 257.1286 -3.14
261.0667 C21H9+ 2 261.0699 -12.31
262.0708 C20[13]CH9+ 1 262.0738 -11.24
263.0741 C19[13]C2H9+ 1 263.0771 -11.58
271.1465 C21H19+ 1 271.1481 -5.95
277.0631 C14H14O4P+ 2 277.0624 2.49
279.0774 C14H16O4P+ 2 279.0781 -2.36
280.0815 C13[13]CH16O4P+ 1 280.082 -1.55
333.1051 C21H18O2P+ 2 333.1039 3.67
351.1136 C21H20O3P+ 1 351.1145 -2.54
369.124 C21H22O4P+ 1 369.125 -2.67
370.1273 C20[13]CH22O4P+ 1 370.1289 -4.47
371.1301 C19[13]C2H22O4P+ 1 371.1323 -5.92
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
141.0688 836 7
153.0093 1112 10
153.0694 2328 22
154.0147 708 6
165.0688 19268 184
166.0765 39624 379
167.0796 5808 55
179.0844 4548 43
180.0892 1472 14
181.1 9976 95
182.1044 1744 16
189.0301 3492 33
196.0872 1384 13
197.0942 1144 10
199.1099 3844 36
200.1138 876 8
215.0589 804 7
233.0712 700 6
241.0995 2152 20
242.107 824 7
243.0557 7780 74
244.061 1420 13
255.114 1444 13
256.1245 10712 102
257.1277 2476 23
261.0667 40352 386
262.0708 6608 63
263.0741 780 7
271.1465 1092 10
277.0631 900 8
279.0774 13400 128
280.0815 2132 20
333.1051 652 6
351.1136 1516 14
369.124 104416 999
370.1273 24560 234
371.1301 3972 38
//
