ACCESSION: MSBNK-CASMI_2016-SM883201
RECORD_TITLE: Tricresylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8832

CH$NAME: Tricresylphosphate
CH$NAME: Tri-o-cresyl phosphate
CH$NAME: Tris(2-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.11775
CH$SMILES: CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
CH$LINK: CAS 78-30-8
CH$LINK: PUBCHEM CID:6527
CH$LINK: INCHIKEY YSMRWXYRXBRSND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106216
CH$LINK: COMPTOX DTXSID6032192

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.043 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 369.1247
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-1529000000-03109333d2aa2ca9b355
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.8
  77.0386 C6H5+ 1 77.0386 0.32
  79.0543 C6H7+ 1 79.0542 0.43
  91.0542 C7H7+ 1 91.0542 -0.09
  95.0491 C6H7O+ 1 95.0491 0.04
  105.0698 C8H9+ 1 105.0699 -0.53
  107.0491 C7H7O+ 1 107.0491 -0.08
  108.057 C7H8O+ 1 108.057 0.35
  109.0648 C7H9O+ 1 109.0648 0.21
  119.0604 C7H7N2+ 1 119.0604 -0.05
  141.0698 C11H9+ 1 141.0699 -0.81
  152.0622 C12H8+ 1 152.0621 1.21
  153.0099 C7H6O2P+ 1 153.01 -0.61
  153.0699 C12H9+ 1 153.0699 -0.17
  154.0178 C7H7O2P+ 1 154.0178 0.11
  165.0699 C13H9+ 1 165.0699 0.19
  166.0777 C13H10+ 1 166.0777 0.02
  171.0208 C7H8O3P+ 1 171.0206 1.39
  178.0776 C14H10+ 1 178.0777 -0.6
  179.0854 C14H11+ 1 179.0855 -0.49
  180.0933 C14H12+ 1 180.0934 -0.47
  181.1011 C14H13+ 1 181.1012 -0.19
  187.0155 C7H8O4P+ 1 187.0155 0.23
  189.0311 C7H10O4P+ 1 189.0311 0.03
  195.0807 C14H11O+ 1 195.0804 1.38
  196.0883 C14H12O+ 1 196.0883 0.22
  197.0963 C14H13O+ 1 197.0961 1.09
  199.1117 C14H15O+ 1 199.1117 -0.1
  215.0622 C13H12OP+ 1 215.062 0.92
  241.1012 C19H13+ 1 241.1012 0.07
  243.057 C14H12O2P+ 1 243.0569 0.22
  255.1167 C20H15+ 1 255.1168 -0.34
  256.1246 C20H16+ 1 256.1247 -0.14
  261.0676 C14H14O3P+ 1 261.0675 0.21
  271.1482 C21H19+ 1 271.1481 0.11
  275.0831 C15H16O3P+ 1 275.0832 -0.3
  277.0625 C14H14O4P+ 1 277.0624 0.43
  279.0782 C14H16O4P+ 1 279.0781 0.36
  333.1042 C21H18O2P+ 1 333.1039 0.9
  351.1143 C21H20O3P+ 1 351.1145 -0.37
  369.1252 C21H22O4P+ 1 369.125 0.45
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0387 7478796 22
  77.0386 662546.6 1
  79.0543 6176837.5 18
  91.0542 45062512 135
  95.0491 964945.4 2
  105.0698 746656.5 2
  107.0491 21482052 64
  108.057 890023.7 2
  109.0648 6173166 18
  119.0604 3166215 9
  141.0698 1805210.9 5
  152.0622 978633.8 2
  153.0099 1356004.9 4
  153.0699 4643327 13
  154.0178 1667338.1 4
  165.0699 43234232 129
  166.0777 64675780 193
  171.0208 594042.4 1
  178.0776 1476796.2 4
  179.0854 6142181 18
  180.0933 1290568.6 3
  181.1011 11147562 33
  187.0155 935984.1 2
  189.0311 3704083.8 11
  195.0807 711339.8 2
  196.0883 8732537 26
  197.0963 795987.3 2
  199.1117 3141494.8 9
  215.0622 1340665.5 4
  241.1012 5057482 15
  243.057 9345969 28
  255.1167 2095677.5 6
  256.1246 10069195 30
  261.0676 44938748 134
  271.1482 808657.9 2
  275.0831 3241891.2 9
  277.0625 616223.6 1
  279.0782 15022648 45
  333.1042 524646.9 1
  351.1143 1432606.8 4
  369.1252 333196768 999
//