ACCESSION: MSBNK-Eawag-EA268304
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2683

CH$NAME: Ifosfamide
CH$NAME: Isophosphamide
CH$NAME: N,3-Bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.0248
CH$SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
CH$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: KEGG C07047
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.0321
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0gx3-6960000000-e4f4eadda4e355e7dd84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  62.9996 C2H4Cl+ 2 62.9996 0.41
  67.0542 C5H7+ 2 67.0542 0.2
  78.0106 C2H5ClN+ 2 78.0105 0.86
  80.026 C2H7ClN+ 3 80.0262 -1.67
  82.065 C5H8N+ 1 82.0651 -1.78
  84.0806 C5H10N+ 1 84.0808 -2.57
  92.0262 C3H7ClN+ 2 92.0262 0.29
  115.9661 ClH4NO2P+ 3 115.9663 -1.29
  116.9504 CH3Cl2O2+ 1 116.9505 -0.69
  118.0052 C3H5NO2P+ 4 118.0052 -0.18
  118.0422 CH12ClN2P+ 3 118.0421 0.39
  120.0575 C5H11ClN+ 2 120.0575 0.3
  124.0166 C3H7ClNO2+ 1 124.016 4.9
  125.9506 C2H2Cl2NO+ 2 125.9508 -1.39
  126.9715 C2H5ClO2P+ 2 126.971 3.39
  127.9663 CH4ClNO2P+ 3 127.9663 0.01
  128.0265 C2H10ClN2P+ 3 128.0265 0.28
  141.9821 C3H6Cl2NO+ 3 141.9821 -0.11
  146.0366 C5H9NO2P+ 4 146.0365 0.26
  153.9819 C3H6ClNO2P+ 4 153.9819 0.14
  155.9969 C7H5ClO2+ 2 155.9973 -2.49
  164.0479 C2H14ClN2O2P+ 2 164.0476 1.56
  164.9867 C5H7ClO2P+ 3 164.9867 0.3
  182.0133 C5H10ClNO2P+ 3 182.0132 0.28
  199.0407 C6H13Cl2N2O+ 2 199.0399 4
  200.0238 C6H12Cl2NO2+ 1 200.024 -0.9
  217.9908 C5H11Cl2NO2P+ 1 217.9899 4.14
  233.0009 C5H12Cl2N2O2P+ 1 233.0008 0.23
  261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.21
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0495 104643 14
  62.9996 229120 32
  67.0542 22857.5 3
  78.0106 2452909.6 342
  80.026 81121.1 11
  82.065 47796.6 6
  84.0806 31513.1 4
  92.0262 7150599.3 999
  115.9661 50859.6 7
  116.9504 117295.7 16
  118.0052 75833.8 10
  118.0422 196950.9 27
  120.0575 1757314.7 245
  124.0166 35038.1 4
  125.9506 218227.4 30
  126.9715 47843.3 6
  127.9663 251617.4 35
  128.0265 106207.3 14
  141.9821 256695.3 35
  146.0366 607347.7 84
  153.9819 7093374.6 991
  155.9969 31993.1 4
  164.0479 28363 3
  164.9867 48939.1 6
  182.0133 3752771.6 524
  199.0407 49320.3 6
  200.0238 630727 88
  217.9908 36903.9 5
  233.0009 4614449.5 644
  261.0322 5974053.5 834
//