ACCESSION: MSBNK-NILU-NL0064
RECORD_TITLE: ooo-TMPP; GC-EI-FT; MS; Positive
DATE: 2024.08.05
AUTHORS: MILK, NILU
LICENSE: CC BY
COPYRIGHT: MILK, NILU

CH$NAME: ooo-TMPP
CH$NAME: o-Cresyl phosphate
CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.117746
CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
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

AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap
AC$INSTRUMENT_TYPE: GC-EI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: KOVATS_RTI 2566

MS$FOCUSED_ION: BASE_PEAK 165.0698

PK$SPLASH: splash10-016r-1900000000-be9c16e6ee06ce611c9d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  65.0386 450524 59
  77.0386 671968 88
  78.0465 167992 22
  79.0543 427616 56
  80.0576 30544 4
  80.0621 68724 9
  89.0386 969772 127
  90.042 76360 10
  90.0465 633788 83
  91.05 53452 7
  91.0543 1786824 234
  92.0577 137448 18
  104.0621 221444 29
  105.07 45816 6
  107.0492 1305756 171
  108.0527 106904 14
  108.057 419980 55
  109.0604 30544 4
  109.065 30544 4
  121.0285 30544 4
  121.0648 76360 10
  128.062 76360 10
  136.0073 183264 24
  137.0152 30544 4
  139.0543 45816 6
  141.0699 91632 12
  152.0022 99268 13
  152.062 244352 32
  153.01 145084 19
  153.0654 30544 4
  153.0698 160356 21
  154.0178 38180 5
  154.0777 99268 13
  155.0854 30544 4
  163.0542 45816 6
  164.062 114540 15
  165.0698 7628364 999
  166.0732 1084312 142
  166.0777 358892 47
  167.0766 68724 9
  167.0811 53452 7
  167.0855 83996 11
  169.0049 229080 30
  169.1012 83996 11
  170.0127 267260 35
  171.0205 68724 9
  176.062 99268 13
  177.0698 106904 14
  178.0776 2428248 318
  179.081 381800 50
  179.0854 3138396 411
  180.0888 450524 59
  180.0933 1382116 181
  181.0648 236716 31
  181.0967 198536 26
  181.101 2580968 338
  182.0726 167992 22
  182.1045 381800 50
  183.0206 61088 8
  183.0804 68724 9
  184.9999 122176 16
  187.0155 137448 18
  189.0311 1122492 147
  190.0344 83996 11
  195.0804 328348 43
  196.0837 45816 6
  197.0961 374164 49
  207.0918 61088 8
  239.0856 45816 6
  243.0571 53452 7
  253.1013 45816 6
  255.1171 45816 6
  259.052 106904 14
  261.0679 305440 40
  262.0711 45816 6
  263.0469 45816 6
  275.047 91632 12
  277.0625 1275212 167
  278.0658 198536 26
  367.1093 61088 8
  368.1173 618516 81
  369.1207 145084 19
//