ACCESSION: MSBNK-EPA-ENTACT_AGILENT000450
RECORD_TITLE: Tri-o-cresyl phosphate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Tri-o-cresyl phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177456491
CH$SMILES: CC1C=CC=CC=1OP(=O)(OC1C=CC=CC=1C)OC1C=CC=CC=1C
CH$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: INCHIKEY YSMRWXYRXBRSND-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6527

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 369.1250221008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00kf-9800000000-b1650c58353ec98a3c65
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.038577 14.651576 146
  91.054227 99.999997 999
  91.088243 2.285272 22
  105.069877 1.510002 15
  107.049141 4.998079 49
  109.064791 1.329502 13
  115.054227 1.203721 12
  121.064791 1.765165 17
  141.069877 2.672023 26
  152.062052 1.196627 11
  153.009992 3.494144 34
  153.069877 2.546572 25
  165.069877 32.41507 323
  166.077702 28.140622 281
  169.101177 1.25072 12
  178.077702 7.664675 76
  179.085527 8.864932 88
  181.101177 3.191834 31
  182.072616 1.204822 12
  189.031122 1.345957 13
  195.080441 1.426217 14
  196.088266 1.019905 10
  197.096091 2.366353 23
  241.101177 3.634092 36
  243.056943 2.059617 20
  255.116827 1.97968 19
  256.124652 1.365437 13
  279.078072 3.517814 35
//