ACCESSION: MSBNK-Eawag-EA268313
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0006-9200000000-e6f6b95f30fc4c9fde8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
62.9996 C2H4Cl+ 2 62.9996 0.57
63.9949 CH3ClN+ 2 63.9949 0.73
72.0443 C3H6NO+ 1 72.0444 -0.97
78.0105 C2H5ClN+ 2 78.0105 -0.17
79.9897 CH3ClNO+ 2 79.9898 -0.97
80.0261 C2H7ClN+ 2 80.0262 -0.54
82.0652 C5H8N+ 2 82.0651 0.91
84.0805 C5H10N+ 1 84.0808 -2.8
92.0262 C3H7ClN+ 2 92.0262 -0.04
97.9563 CH2Cl2N+ 1 97.9559 4.07
98.0001 CH5ClNO2+ 1 98.0003 -2.68
98.9841 CH4ClO3+ 1 98.9843 -2.51
99.9947 C3H3NOP+ 3 99.9947 -0.17
106.0053 C2H5NO2P+ 3 106.0052 0.65
109.0049 C3H6ClO2+ 1 109.0051 -1.59
115.9663 ClH4NO2P+ 3 115.9663 0.61
116.9502 CH3Cl2O2+ 1 116.9505 -1.89
118.0052 C3H5NO2P+ 4 118.0052 -0.27
118.0417 CH12ClN2P+ 3 118.0421 -3.85
120.0209 C7H4O2+ 4 120.0206 2.83
120.0576 C5H11ClN+ 2 120.0575 0.8
123.9714 C2H4ClNOP+ 4 123.9714 0.21
124.016 C3H7ClNO2+ 1 124.016 0.38
125.9505 C2H2Cl2NO+ 2 125.9508 -2.27
126.9708 C2H5ClO2P+ 2 126.971 -1.34
127.9662 CH4ClNO2P+ 3 127.9663 -0.77
128.0259 C5H7NOP+ 3 128.026 -0.44
136.0157 C4H7ClNO2+ 2 136.016 -1.93
141.9819 C2H6ClNO2P+ 3 141.9819 -0.21
153.9819 C3H6ClNO2P+ 4 153.9819 -0.06
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0494 24082.8 7
62.9996 280404.9 85
63.9949 11237.9 3
72.0443 18947.7 5
78.0105 335113.6 102
79.9897 24621.6 7
80.0261 19024.8 5
82.0652 27878.6 8
84.0805 16891.4 5
92.0262 3276005.3 999
97.9563 8705.8 2
98.0001 30929.5 9
98.9841 23662.7 7
99.9947 19647.5 5
106.0053 67798.9 20
109.0049 24663 7
115.9663 13735.2 4
116.9502 109188.3 33
118.0052 37976.4 11
118.0417 17801.6 5
120.0209 28844 8
120.0576 150563.8 45
123.9714 46812.7 14
124.016 37550 11
125.9505 60980.9 18
126.9708 14248.4 4
127.9662 59485.5 18
128.0259 53765.4 16
136.0157 63466.1 19
141.9819 81083.6 24
153.9819 473261.9 144
//
