ACCESSION: MSBNK-UFZ-WANA081511C9CFPH
RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Tricresylphosphate
CH$NAME: Tricresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.117745782
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$LINK: CAS
78-30-8
CH$LINK: PUBCHEM
CID:6529
CH$LINK: INCHIKEY
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6281
CH$LINK: COMPTOX
DTXSID5052676
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.959 min
MS$FOCUSED_ION: BASE_PEAK 369.1262
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57246580
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-014i-1956000000-7f5ae7e8e1fe45066fe3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.77
91.0543 C7H7+ 1 91.0542 0.62
105.0702 C8H9+ 1 105.0699 3.13
107.0492 C7H7O+ 1 107.0491 0.44
109.0649 C7H9O+ 1 109.0648 1.12
141.07 C11H9+ 1 141.0699 0.95
153.0101 C7H6O2P+ 1 153.01 0.98
153.07 C12H9+ 1 153.0699 1.02
154.0178 C7H7O2P+ 1 154.0178 0.17
155.0257 C7H8O2P+ 1 155.0256 0.26
165.07 C13H9+ 1 165.0699 0.96
166.0778 C13H10+ 1 166.0777 0.68
179.0856 C14H11+ 1 179.0855 0.43
180.0934 C14H12+ 1 180.0934 0.43
181.1013 C14H13+ 1 181.1012 0.44
187.0154 C7H8O4P+ 1 187.0155 -0.59
189.0313 C7H10O4P+ 1 189.0311 0.73
196.0875 C14H12O+ 1 196.0883 -3.91
197.0962 C14H13O+ 1 197.0961 0.62
199.1119 C14H15O+ 1 199.1117 0.63
233.0724 C13H14O2P+ 1 233.0726 -0.74
241.1013 C19H13+ 1 241.1012 0.32
243.0571 C14H12O2P+ 1 243.0569 0.69
255.1173 C20H15+ 1 255.1168 1.96
256.1249 C20H16+ 1 256.1247 1.13
261.0677 C14H14O3P+ 1 261.0675 0.8
263.0839 C14H16O3P+ 1 263.0832 3.01
271.1482 C21H19+ 1 271.1481 0.09
275.0834 C15H16O3P+ 1 275.0832 0.73
277.0629 C14H14O4P+ 1 277.0624 1.65
279.0782 C14H16O4P+ 1 279.0781 0.56
333.1054 C21H18O2P+ 1 333.1039 4.52
351.1145 C21H20O3P+ 1 351.1145 0.2
369.1251 C21H22O4P+ 1 369.125 0.28
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
79.0541 62861.9 13
91.0543 667306.7 141
105.0702 22372.7 4
107.0492 704783.2 149
109.0649 113573.9 24
141.07 54100.1 11
153.0101 40129 8
153.07 174600.9 37
154.0178 35623.6 7
155.0257 24695.8 5
165.07 768485.2 162
166.0778 2588287 548
179.0856 250295 53
180.0934 42018.3 8
181.1013 944269.1 200
187.0154 16948.4 3
189.0313 216330.4 45
196.0875 17399.6 3
197.0962 54242 11
199.1119 334865.6 71
233.0724 22509.9 4
241.1013 87619.4 18
243.0571 804104.2 170
255.1173 26728.6 5
256.1249 622679.8 132
261.0677 1880189.1 398
263.0839 15627.5 3
271.1482 70406.6 14
275.0834 34706.4 7
277.0629 28817.8 6
279.0782 643935.7 136
333.1054 25026.1 5
351.1145 41555.5 8
369.1251 4710573.5 999
//
