MassBank Record: SM883201



 Tricresylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //