ACCESSION: MSBNK-UFZ-WANA234811C9CFPH
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ifosfamide
CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.02481971
CH$SMILES: ClCCNP1(=O)OCCCN1CCCl
CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
CH$LINK: CAS 3778-73-2
CH$LINK: CHEBI 5864
CH$LINK: KEGG D00343
CH$LINK: PUBCHEM CID:3690
CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3562
CH$LINK: COMPTOX DTXSID7020760

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.032 min

MS$FOCUSED_ION: BASE_PEAK 307.1121
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2944202.5
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 3.11.2

PK$SPLASH: splash10-03ec-4090000000-110058da2a5ed89abe60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.45
  78.0106 C2H5ClN+ 2 78.0105 1.24
  82.0652 C5H8N+ 2 82.0651 1.18
  84.0808 C5H10N+ 2 84.0808 0.09
  92.0263 C3H7ClN+ 2 92.0262 1.95
  114.128 C7H16N+ 1 114.1277 2.22
  115.9663 ClH4NO2P+ 3 115.9663 0.6
  116.9503 CH3Cl2O2+ 1 116.9505 -0.99
  118.0419 C5H9ClN+ 3 118.0418 1.17
  125.9506 CH2ClNO2P+ 2 125.9506 -0.39
  126.9709 C2H5ClO2P+ 2 126.971 -1.31
  141.9822 C3H6Cl2NO+ 3 141.9821 0.47
  185.0238 C4H11ClN2O2P+ 2 185.0241 -1.47
  200.0241 C6H12Cl2NO2+ 2 200.024 0.92
  217.9895 C5H11Cl2NO2P+ 1 217.9899 -1.6
  233.0013 C5H12Cl2N2O2P+ 1 233.0008 1.97
  261.0325 C7H16Cl2N2O2P+ 1 261.0321 1.54
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.0541 1298.8 3
  78.0106 94701.8 263
  82.0652 1633.9 4
  84.0808 2091.9 5
  92.0263 202169.5 562
  114.128 5209.7 14
  115.9663 1871.4 5
  116.9503 3176.7 8
  118.0419 4669.3 12
  125.9506 1485.7 4
  126.9709 1402.2 3
  141.9822 5264.9 14
  185.0238 1324.3 3
  200.0241 35826.1 99
  217.9895 1771.3 4
  233.0013 191352 532
  261.0325 359067.5 999
//