ACCESSION: MSBNK-Eawag-EA268305
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0f6x-8900000000-10d5b2623785719eb1e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
62.9996 C2H4Cl+ 2 62.9996 0.57
67.0541 C5H7+ 1 67.0542 -2.04
72.0445 C3H6NO+ 1 72.0444 2.08
78.0106 C2H5ClN+ 2 78.0105 0.86
80.0262 C2H7ClN+ 2 80.0262 0.08
82.0651 C5H8N+ 2 82.0651 -0.68
84.0807 C5H10N+ 2 84.0808 -0.9
92.0262 C3H7ClN+ 2 92.0262 0.29
99.995 C4H3ClN+ 3 99.9949 1.57
115.9663 ClH4NO2P+ 3 115.9663 0.35
116.9504 CH3Cl2O2+ 1 116.9505 -0.52
118.0052 C3H5NO2P+ 4 118.0052 -0.52
118.0418 CH12ClN2P+ 3 118.0421 -2.58
120.0208 C7H4O2+ 4 120.0206 1.66
120.0575 C5H11ClN+ 2 120.0575 0.05
123.9713 C2H4ClNOP+ 4 123.9714 -0.2
124.0156 C3H7ClNO2+ 1 124.016 -3.33
125.9506 C2H2Cl2NO+ 2 125.9508 -1.31
126.971 C2H5ClO2P+ 2 126.971 -0.16
127.9664 C2H4Cl2NO+ 3 127.9664 -0.2
128.0259 C5H7NOP+ 3 128.026 -0.52
136.016 C4H7ClNO2+ 2 136.016 0.05
141.982 C3H6Cl2NO+ 3 141.9821 -0.6
146.0366 C5H9NO2P+ 4 146.0365 0.33
153.9819 C3H6ClNO2P+ 4 153.9819 0.01
155.9973 C7H5ClO2+ 3 155.9973 0.07
164.0477 C2H14ClN2O2P+ 2 164.0476 0.34
171.9924 C4H8Cl2NO2+ 1 171.9927 -1.4
182.0132 C5H10ClNO2P+ 3 182.0132 -0.05
233.001 C5H12Cl2N2O2P+ 1 233.0008 1.05
261.0319 C7H16Cl2N2O2P+ 1 261.0321 -0.56
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0495 150422.8 15
62.9996 392795.8 39
67.0541 39104.3 3
72.0445 67383 6
78.0106 1699419.8 169
80.0262 59330 5
82.0651 108934.5 10
84.0807 102690 10
92.0262 10015936.7 999
99.995 32839.4 3
106.0054 117620.4985 11
115.9663 101167.2 10
116.9504 331839 33
118.0052 72838.6 7
118.0418 172533.7 17
120.0208 91691.1 9
120.0575 1647386.1 164
123.9713 48235.1 4
124.0156 72824.9 7
125.9506 314544.6 31
126.971 57338.8 5
127.9664 258889.6 25
128.0259 204119 20
136.016 171483 17
141.982 409180 40
146.0366 437276.3 43
153.9819 7584889.2 756
155.9973 73696.5 7
164.0477 36476 3
171.9924 38745.7 3
182.0132 703625.2 70
233.001 460773.9 45
261.0319 193056.4 19
//
