ACCESSION: MSBNK-Eawag-EA268310
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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-ad40c4b969e8d0286677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.61
62.9996 C2H4Cl+ 2 62.9996 0.09
72.0442 C3H6NO+ 1 72.0444 -2.09
78.0105 C2H5ClN+ 2 78.0105 0.6
80.0261 C2H7ClN+ 2 80.0262 -0.54
82.0653 C5H8N+ 2 82.0651 2
92.0262 C3H7ClN+ 2 92.0262 0.29
115.9665 ClH4NO2P+ 3 115.9663 1.9
116.9504 CH3Cl2O2+ 1 116.9505 -0.69
118.0419 CH12ClN2P+ 3 118.0421 -1.9
120.0575 C5H11ClN+ 2 120.0575 0.47
124.016 C3H7ClNO2+ 1 124.016 0.22
125.9506 C2H2Cl2NO+ 2 125.9508 -1.55
126.9709 C2H5ClO2P+ 2 126.971 -1.26
127.9663 CH4ClNO2P+ 3 127.9663 0.32
128.0259 C5H7NOP+ 3 128.026 -0.29
136.0159 C4H7ClNO2+ 2 136.016 -0.39
140.9869 C4H7Cl2O+ 2 140.9868 0.17
141.982 C2H6ClNO2P+ 3 141.9819 0.36
146.0365 C5H9NO2P+ 4 146.0365 -0.08
153.9819 C3H6ClNO2P+ 4 153.9819 -0.25
164.048 C2H14ClN2O2P+ 2 164.0476 2.54
182.0133 C5H10ClNO2P+ 3 182.0132 0.33
185.0239 C4H11ClN2O2P+ 2 185.0241 -1.23
200.0238 C6H12Cl2NO2+ 1 200.024 -0.75
217.9899 C5H11Cl2NO2P+ 1 217.9899 0.06
233.0008 C5H12Cl2N2O2P+ 1 233.0008 -0.03
261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 61872.9 11
62.9996 129252.1 24
72.0442 27612.9 5
78.0105 1727137.8 332
80.0261 42441.8 8
82.0653 18665.1 3
92.0262 5186484.9 999
115.9665 44668.2 8
116.9504 73617.9 14
118.0419 110920.5 21
120.0575 1222083.3 235
124.016 35249.2 6
125.9506 138346.1 26
126.9709 27484.4 5
127.9663 150163.7 28
128.0259 71251.7 13
136.0159 28133 5
140.9869 16976.6 3
141.982 186735.4 35
146.0365 409132.3 78
153.9819 5018431.5 966
164.048 23172.5 4
182.0133 2638868.8 508
185.0239 31077.8 5
200.0238 443492.5 85
217.9899 27165.2 5
233.0008 3122990.9 601
261.0321 4072402.4 784
//
