ACCESSION: MSBNK-UFZ-WANA081513D9F1PH
RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014l-2940000000-ecace708338c598136ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.92
  77.0386 C6H5+ 1 77.0386 0.02
  79.0542 C6H7+ 1 79.0542 0.07
  91.0543 C7H7+ 1 91.0542 0.7
  105.0699 C8H9+ 1 105.0699 0.59
  107.0492 C7H7O+ 1 107.0491 0.44
  108.057 C7H8O+ 1 108.057 0.01
  109.0648 C7H9O+ 1 109.0648 0.49
  121.0654 C8H9O+ 1 121.0648 4.91
  129.0699 C10H9+ 1 129.0699 0.37
  141.0701 C11H9+ 1 141.0699 1.71
  152.0622 C12H8+ 1 152.0621 1.14
  153.01 C7H6O2P+ 1 153.01 0.28
  153.07 C12H9+ 1 153.0699 0.72
  154.0179 C7H7O2P+ 1 154.0178 0.27
  155.0255 C7H8O2P+ 1 155.0256 -0.82
  165.0701 C13H9+ 1 165.0699 1.15
  166.0778 C13H10+ 1 166.0777 0.59
  169.1014 C13H13+ 1 169.1012 1.48
  171.0204 C7H8O3P+ 1 171.0206 -0.65
  178.0777 C14H10+ 1 178.0777 0.25
  179.0857 C14H11+ 1 179.0855 1.11
  180.0934 C14H12+ 1 180.0934 0.35
  181.1013 C14H13+ 1 181.1012 0.52
  184.0888 C13H12O+ 1 184.0883 2.75
  187.0158 C7H8O4P+ 1 187.0155 1.53
  189.0312 C7H10O4P+ 1 189.0311 0.33
  196.0884 C14H12O+ 1 196.0883 0.61
  197.0965 C14H13O+ 1 197.0961 1.85
  198.1047 C14H14O+ 1 198.1039 4.01
  199.1119 C14H15O+ 1 199.1117 0.71
  215.0624 C13H12OP+ 1 215.062 1.92
  215.085 C17H11+ 1 215.0855 -2.48
  229.102 C18H13+ 1 229.1012 3.58
  233.0727 C13H14O2P+ 1 233.0726 0.57
  241.1016 C19H13+ 1 241.1012 1.59
  243.0571 C14H12O2P+ 1 243.0569 0.81
  255.1169 C20H15+ 1 255.1168 0.35
  256.125 C20H16+ 1 256.1247 1.36
  261.0677 C14H14O3P+ 1 261.0675 0.68
  271.148 C21H19+ 1 271.1481 -0.47
  275.0835 C15H16O3P+ 1 275.0832 1.29
  277.0626 C14H14O4P+ 1 277.0624 0.55
  279.0782 C14H16O4P+ 1 279.0781 0.56
  351.1148 C21H20O3P+ 1 351.1145 0.98
  369.1251 C21H22O4P+ 1 369.125 0.2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0384 20967 6
  77.0386 12592.1 4
  79.0542 132630.2 42
  91.0543 1622546.2 519
  105.0699 28229 9
  107.0492 1168728.4 374
  108.057 20770.8 6
  109.0648 152169.3 48
  121.0654 8276.1 2
  129.0699 17529.5 5
  141.0701 81304.3 26
  152.0622 20991.6 6
  153.01 68105.4 21
  153.07 189564.5 60
  154.0179 88775.5 28
  155.0255 37454.6 11
  165.0701 1298617.8 415
  166.0778 3119212.5 999
  169.1014 22084.4 7
  171.0204 14880.5 4
  178.0777 22887.1 7
  179.0857 262913.8 84
  180.0934 83824.7 26
  181.1013 556215.7 178
  184.0888 18601.1 5
  187.0158 26365.2 8
  189.0312 127391.4 40
  196.0884 140084.8 44
  197.0965 38626 12
  198.1047 9003.7 2
  199.1119 137423 44
  215.0624 33778.1 10
  215.085 12274.4 3
  229.102 15139 4
  233.0727 37707.8 12
  241.1016 133512.4 42
  243.0571 970848.4 310
  255.1169 67105.3 21
  256.125 374994.5 120
  261.0677 1261649.2 404
  271.148 24757.5 7
  275.0835 37414.8 11
  277.0626 10081.2 3
  279.0782 909259.1 291
  351.1148 13406.8 4
  369.1251 615366.2 197
//