ACCESSION: MSBNK-Eawag-EA268312
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0006-9500000000-6b78178980477a0f7c08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
62.9996 C2H4Cl+ 2 62.9996 0.25
63.9949 CH3ClN+ 2 63.9949 0.58
67.0543 C5H7+ 2 67.0542 1.69
72.0445 C3H6NO+ 1 72.0444 1.25
78.0105 C2H5ClN+ 2 78.0105 0.34
79.9898 CH3ClNO+ 2 79.9898 -0.22
80.0262 C2H7ClN+ 2 80.0262 -0.04
82.0652 C5H8N+ 2 82.0651 0.91
84.0807 C5H10N+ 2 84.0808 -0.78
92.0262 C3H7ClN+ 2 92.0262 0.18
98.0004 CH5ClNO2+ 1 98.0003 0.48
99.9943 C3H3NOP+ 2 99.9947 -3.57
106.0053 C2H5NO2P+ 3 106.0052 0.27
109.0051 C3H6ClO2+ 1 109.0051 -0.22
115.9663 ClH4NO2P+ 3 115.9663 0.27
116.9503 CH3Cl2O2+ 1 116.9505 -1.21
118.0052 C3H5NO2P+ 4 118.0052 -0.35
118.0419 CH12ClN2P+ 3 118.0421 -2.15
120.021 C7H4O2+ 4 120.0206 3.16
120.0575 C5H11ClN+ 2 120.0575 0.3
123.9714 C2H4ClNOP+ 4 123.9714 0.29
124.0158 C3H7ClNO2+ 1 124.016 -1.15
125.9506 C2H2Cl2NO+ 2 125.9508 -1.31
126.9712 C2H5ClO2P+ 2 126.971 1.42
127.9663 CH4ClNO2P+ 3 127.9663 -0.07
128.026 C5H7NOP+ 3 128.026 0.34
136.0158 C4H7ClNO2+ 2 136.016 -1.12
141.9819 C2H6ClNO2P+ 3 141.9819 0.15
143.9611 C2H4Cl2NO2+ 1 143.9614 -1.67
153.9819 C3H6ClNO2P+ 4 153.9819 -0.32
155.9973 C7H5ClO2+ 3 155.9973 0.33
171.9924 C4H8Cl2NO2+ 1 171.9927 -1.46
182.0129 C5H10ClNO2P+ 3 182.0132 -1.86
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0495 58769.8 10
62.9996 270015.5 49
63.9949 12553.3 2
67.0543 22180.3 4
72.0445 26821.8 4
78.0105 580466 107
79.9898 19487 3
80.0262 40955.7 7
82.0652 43355.8 8
84.0807 29221 5
92.0262 5400559.5 999
98.0004 16558.3 3
99.9943 12554.8 2
106.0053 87791.5 16
109.0051 14622.5 2
115.9663 34055.2 6
116.9503 245119.4 45
118.0052 48721.5 9
118.0419 77201 14
120.021 59638.3 11
120.0575 479942.9 88
123.9714 48139.5 8
124.0158 42432.1 7
125.9506 146122.1 27
126.9712 28339.1 5
127.9663 108270.1 20
128.026 105226 19
136.0158 116836.2 21
141.9819 171828.6 31
143.9611 25014 4
153.9819 2267222.4 419
155.9973 11256.6 2
171.9924 16581.4 3
182.0129 29743.4 5
//
