ACCESSION: MSBNK-Eawag-EQ01161351
RECORD_TITLE: SAmPAP; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11613

CH$NAME: SAmPAP
CH$NAME: 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-(phosphonooxy)ethyl)-
CH$NAME: 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁F₁₇NO₆PS
CH$EXACT_MASS: 650.977324442
CH$SMILES: CCN(CCOP(=O)(O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C12H11F17NO6PS/c1-2-30(3-4-36-37(31,32)33)38(34,35)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-4H2,1H3,(H2,31,32,33)
CH$LINK: PUBCHEM CID:77442
CH$LINK: INCHIKEY JRSUJBJSUYPODE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 69851

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 68-684
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.964 min

MS$FOCUSED_ION: BASE_PEAK 311.1686
MS$FOCUSED_ION: PRECURSOR_M/Z 649.97
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 3.15.1.1

PK$SPLASH: splash10-0092-9300000000-e1a361b25282f44016ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9591 O3P- 1 78.9591 0.03
  96.9696 H2O4P- 1 96.9696 -0.09
  122.9855 C2H4O4P- 2 122.9853 1.62
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9591 16202.8 657
  96.9696 24601.3 999
  122.9855 18033.3 732
//