ACCESSION: MSBNK-UFZ-WANA0815155BE0PH
RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014l-3920000000-821bd5ca0ebd9e82beaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.1
  77.0385 C6H5+ 1 77.0386 -0.58
  79.0542 C6H7+ 1 79.0542 -0.03
  91.0543 C7H7+ 1 91.0542 0.62
  105.0703 C8H9+ 1 105.0699 3.93
  107.0492 C7H7O+ 1 107.0491 0.44
  108.0571 C7H8O+ 1 108.057 1.14
  109.0648 C7H9O+ 1 109.0648 0.42
  121.0643 C8H9O+ 1 121.0648 -3.97
  129.07 C10H9+ 1 129.0699 1.2
  141.07 C11H9+ 1 141.0699 1.17
  152.0622 C12H8+ 1 152.0621 1.24
  153.0102 C7H6O2P+ 1 153.01 1.08
  153.0699 C12H9+ 1 153.0699 0.13
  154.0179 C7H7O2P+ 1 154.0178 0.47
  155.0253 C7H8O2P+ 1 155.0256 -2.3
  165.0701 C13H9+ 1 165.0699 1.05
  166.0778 C13H10+ 1 166.0777 0.49
  169.1013 C13H13+ 1 169.1012 0.49
  171.0203 C7H8O3P+ 1 171.0206 -1.72
  178.0779 C14H10+ 1 178.0777 1.02
  179.0857 C14H11+ 1 179.0855 0.77
  180.0934 C14H12+ 1 180.0934 0.35
  181.1013 C14H13+ 1 181.1012 0.69
  184.0883 C13H12O+ 1 184.0883 0.34
  187.0158 C7H8O4P+ 1 187.0155 1.77
  189.0314 C7H10O4P+ 1 189.0311 1.46
  195.0807 C14H11O+ 1 195.0804 1.3
  196.0884 C14H12O+ 1 196.0883 0.76
  197.0961 C14H13O+ 1 197.0961 0.07
  198.1041 C14H14O+ 1 198.1039 1.16
  199.1116 C14H15O+ 1 199.1117 -0.6
  215.0621 C13H12OP+ 1 215.062 0.36
  229.101 C18H13+ 1 229.1012 -0.62
  233.0731 C13H14O2P+ 1 233.0726 2.14
  240.0941 C19H12+ 1 240.0934 3.18
  241.1015 C19H13+ 1 241.1012 1.15
  243.0571 C14H12O2P+ 1 243.0569 0.75
  255.117 C20H15+ 1 255.1168 0.64
  256.1251 C20H16+ 1 256.1247 1.6
  261.0677 C14H14O3P+ 1 261.0675 0.57
  275.0836 C15H16O3P+ 1 275.0832 1.62
  279.0782 C14H16O4P+ 1 279.0781 0.56
  333.1029 C21H18O2P+ 1 333.1039 -2.9
  369.1254 C21H22O4P+ 1 369.125 0.94
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.0384 66129.8 30
  77.0385 17192.9 8
  79.0542 197012.1 92
  91.0543 1958073.6 915
  105.0703 8065.5 3
  107.0492 893955.4 418
  108.0571 39690 18
  109.0648 134719.2 63
  121.0643 6858.7 3
  129.07 8331.2 3
  141.07 59475.7 27
  152.0622 21000.1 9
  153.0102 60928.6 28
  153.0699 107181.3 50
  154.0179 89951.5 42
  155.0253 21951.9 10
  165.0701 1330577.2 622
  166.0778 2136210.5 999
  169.1013 13959 6
  171.0203 17422.4 8
  178.0779 35934.2 16
  179.0857 170235.4 79
  180.0934 58797.8 27
  181.1013 193221.1 90
  184.0883 15028.1 7
  187.0158 8807.7 4
  189.0314 54523.3 25
  195.0807 12243 5
  196.0884 274319.5 128
  197.0961 13439.8 6
  198.1041 6937.5 3
  199.1116 23142.5 10
  215.0621 52298.2 24
  229.101 9823.3 4
  233.0731 11814.6 5
  240.0941 10396.5 4
  241.1015 114579.1 53
  243.0571 502361.3 234
  255.117 67352.4 31
  256.1251 130047.5 60
  261.0677 417857.9 195
  275.0836 21616.9 10
  279.0782 390490.4 182
  333.1029 6904.9 3
  369.1254 22832.8 10
//