ACCESSION: MSBNK-Eawag-EA268307
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0006-9300000000-698d7a6ed4f1837ad721
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.97
62.9996 C2H4Cl+ 2 62.9996 0.25
72.0444 C3H6NO+ 1 72.0444 0
78.0105 C2H5ClN+ 2 78.0105 0.6
80.0265 C2H7ClN+ 1 80.0262 4.46
82.0653 C5H8N+ 2 82.0651 1.64
84.0807 C5H10N+ 1 84.0808 -1.38
92.0262 C3H7ClN+ 2 92.0262 0.18
97.9558 CH2Cl2N+ 2 97.9559 -0.52
98.0005 CH5ClNO2+ 1 98.0003 1.2
98.9844 CH4ClO3+ 1 98.9843 0.42
106.0053 C2H5NO2P+ 3 106.0052 0.08
109.0046 C3H6ClO2+ 1 109.0051 -4.16
115.9658 C4HClO2+ 2 115.966 -1.19
116.9503 CH3Cl2O2+ 1 116.9505 -1.12
118.0055 C4H5ClNO+ 5 118.0054 0.44
118.0426 CH12ClN2P+ 1 118.0421 4.2
120.0203 C7H4O2+ 1 120.0206 -2.59
120.0575 C5H11ClN+ 2 120.0575 0.47
123.9713 C2H4ClNOP+ 4 123.9714 -0.28
124.0155 C3H7ClNO2+ 1 124.016 -3.97
125.9506 C2H2Cl2NO+ 2 125.9508 -1.15
127.9664 C2H4Cl2NO+ 3 127.9664 0.03
128.0262 C6H7ClN+ 3 128.0262 0.21
136.0159 C4H7ClNO2+ 2 136.016 -0.9
141.9818 C2H6ClNO2P+ 3 141.9819 -0.84
153.9819 C3H6ClNO2P+ 4 153.9819 -0.12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 56659.2 10
62.9996 436850.5 83
72.0444 29615.7 5
78.0105 540331.6 102
80.0265 38167.6 7
82.0653 51406.5 9
84.0807 30530.6 5
92.0262 5242462.1 999
97.9558 31854.9 6
98.0005 46546.1 8
98.9844 53491.1 10
106.0053 138410.5 26
109.0046 52017.8 9
115.9658 39410.7 7
116.9503 190060.8 36
118.0055 58059.5 11
118.0426 44980.6 8
120.0203 50878.6 9
120.0575 286400.1 54
123.9713 53402.5 10
124.0155 65849.8 12
125.9506 102099.2 19
127.9664 96607.7 18
128.0262 92412.1 17
136.0159 114873.2 21
141.9818 130455.7 24
153.9819 833659.1 158
//
