ACCESSION: MSBNK-Athens_Univ-AU247604
RECORD_TITLE: Tricresylphosphate; LC-ESI-QTOF; MS2; CE: 40 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 40 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 369.1241
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$SPLASH: splash10-014i-0940000000-25d38fcd6bce35090677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 2 115.0542 -6.91
139.0536 C11H7+ 2 139.0542 -4.33
141.0691 C11H9+ 2 141.0699 -5.43
142.0773 C10[13]CH9+ 1 142.0738 24.58
152.0608 C5H13O3P+ 2 152.0597 7.17
153.0096 C7H6O2P+ 1 153.01 -2.46
153.0687 C12H9+ 2 153.0699 -7.6
154.0165 C7H7O2P+ 1 154.0178 -8.28
154.0731 C11[13]CH9+ 1 154.0738 -4.49
155.023 C7H8O2P+ 1 155.0256 -16.74
155.082 C5H16O3P+ 2 155.0832 -7.56
164.0629 C13H8+ 2 164.0621 5.23
165.069 C13H9+ 2 165.0699 -5.16
166.0766 C13H10+ 2 166.0777 -6.4
167.0804 C12[13]CH10+ 1 167.0816 -7.45
168.0828 C11[13]C2H10+ 1 168.085 -13.11
169.0989 C6H18O3P+ 2 169.0988 0.55
170.1069 C6H19O3P+ 2 170.1066 1.46
171.0198 C7H8O3P+ 2 171.0206 -4.26
178.0768 C14H10+ 2 178.0777 -5.22
179.0848 C14H11+ 2 179.0855 -4.34
180.092 C7H17O3P+ 2 180.091 5.57
181.1001 C14H13+ 2 181.1012 -6.19
182.1057 C13[13]CH13+ 1 182.1051 3.67
183.0816 C13H11O+ 2 183.0804 6.21
184.0871 C13H12O+ 2 184.0883 -6.38
187.0129 C7H8O4P+ 1 187.0155 -13.77
189.0307 C7H10O4P+ 2 189.0311 -2.1
193.0761 C11H14OP+ 1 193.0777 -8.35
195.0792 C7H16O4P+ 2 195.0781 5.86
196.0875 C14H12O+ 2 196.0883 -4.05
197.0925 C13[13]CH12O+ 1 197.0922 1.54
198.1002 C7H19O4P+ 2 198.1015 -6.73
199.1097 C14H15O+ 2 199.1117 -10.15
200.1122 C13[13]CH15O+ 1 200.1156 -17.06
215.063 C13H12OP+ 1 215.062 4.59
215.0804 C10H16O3P+ 2 215.0832 -12.99
216.0664 C12[13]CH12OP+ 1 216.0659 2.22
229.1008 C18H13+ 2 229.1012 -1.49
233.072 C13H14O2P+ 1 233.0726 -2.62
240.0917 C12H17O3P+ 2 240.091 3.06
241.0999 C12H18O3P+ 2 241.0988 4.4
242.1031 C11[13]CH18O3P+ 1 242.1027 1.64
243.0561 C14H12O2P+ 1 243.0569 -3.54
244.06 C13[13]CH12O2P+ 1 244.0608 -3.38
255.1168 C20H15+ 2 255.1168 -0.19
256.1231 C13H21O3P+ 2 256.1223 3.02
257.1266 C12[13]CH21O3P+ 1 257.1262 1.66
261.0667 C21H9+ 2 261.0699 -12.08
262.0708 C20[13]CH9+ 1 262.0738 -11.38
263.0736 C19[13]C2H9+ 1 263.0771 -13.58
271.1451 C21H19+ 1 271.1481 -11.13
278.072 C21H10O+ 2 278.0726 -2.37
279.0775 C14H16O4P+ 2 279.0781 -2.15
280.0824 C13[13]CH16O4P+ 1 280.082 1.64
281.0852 C12[13]C2H16O4P+ 1 281.0853 -0.5
333.0984 C21H18O2P+ 1 333.1039 -16.51
351.1162 C21H20O3P+ 1 351.1145 5.1
369.1237 C21H22O4P+ 1 369.125 -3.53
370.1277 C20[13]CH22O4P+ 1 370.1289 -3.24
371.1255 C19[13]C2H22O4P+ 1 371.1323 -18.19
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
115.0534 332 5
139.0536 408 6
141.0691 1860 31
142.0773 336 5
152.0608 1084 18
153.0096 1648 27
153.0687 2968 49
154.0165 2076 34
154.0731 568 9
155.023 776 13
155.082 524 8
164.0629 304 5
165.069 47356 795
166.0766 59504 999
167.0804 7856 131
168.0828 608 10
169.0989 424 7
170.1069 312 5
171.0198 400 6
178.0768 2044 34
179.0848 5916 99
180.092 2532 42
181.1001 6316 106
182.1057 1112 18
183.0816 468 7
184.0871 536 8
187.0129 524 8
189.0307 1664 27
193.0761 656 11
195.0792 880 14
196.0875 8664 145
197.0925 1560 26
198.1002 652 10
199.1097 1620 27
200.1122 312 5
215.063 1876 31
215.0804 344 5
216.0664 304 5
229.1008 444 7
233.072 760 12
240.0917 684 11
241.0999 5204 87
242.1031 972 16
243.0561 10632 178
244.06 1912 32
255.1168 2852 47
256.1231 6880 115
257.1266 1364 22
261.0667 28364 476
262.0708 4212 70
263.0736 512 8
271.1451 384 6
278.072 404 6
279.0775 17428 292
280.0824 3800 63
281.0852 312 5
333.0984 332 5
351.1162 500 8
369.1237 7564 126
370.1277 1932 32
371.1255 304 5
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