ACCESSION: MSBNK-Eawag-EA268306
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0006-9500000000-d06de43b506b64b21f31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
62.9996 C2H4Cl+ 2 62.9996 0.41
67.0541 C5H7+ 1 67.0542 -1.29
72.0444 C3H6NO+ 1 72.0444 0.14
78.0106 C2H5ClN+ 2 78.0105 0.98
79.9898 CH3ClNO+ 2 79.9898 -0.1
80.026 C2H7ClN+ 3 80.0262 -1.42
82.0652 C5H8N+ 2 82.0651 0.91
84.0807 C5H10N+ 2 84.0808 -0.66
92.0262 C3H7ClN+ 2 92.0262 0.4
99.9953 C4H3ClN+ 2 99.9949 4.37
106.0051 C2H5NO2P+ 3 106.0052 -1.43
109.0048 C3H6ClO2+ 1 109.0051 -3.06
115.9659 C4HClO2+ 2 115.966 -0.93
116.9504 CH3Cl2O2+ 1 116.9505 -0.69
118.0055 C4H5ClNO+ 5 118.0054 0.61
118.0417 CH12ClN2P+ 3 118.0421 -3.08
120.0205 C7H4O2+ 3 120.0206 -0.76
120.0575 C5H11ClN+ 2 120.0575 0.22
124.0159 C3H7ClNO2+ 1 124.016 -0.91
125.9506 C2H2Cl2NO+ 2 125.9508 -1.71
126.9711 C2H5ClO2P+ 2 126.971 0.31
127.9664 CH4ClNO2P+ 3 127.9663 0.63
128.0259 C5H7NOP+ 3 128.026 -0.37
136.0158 C4H7ClNO2+ 2 136.016 -1.27
141.9821 C3H6Cl2NO+ 3 141.9821 -0.18
146.0366 C5H9NO2P+ 4 146.0365 0.33
153.9819 C3H6ClNO2P+ 4 153.9819 -0.06
171.9925 C4H8Cl2NO2+ 1 171.9927 -0.87
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0495 110065.6 12
62.9996 432174 50
67.0541 36426 4
72.0444 63410.4 7
78.0106 920307.6 108
79.9898 47836.8 5
80.026 41014.5 4
82.0652 70382.2 8
84.0807 67657.9 7
92.0262 8472235.7 999
99.9953 25990.4 3
106.0051 134570.4 15
109.0048 39365.3 4
115.9659 46788.1 5
116.9504 397069.9 46
118.0055 96001.8 11
118.0417 114297.8 13
120.0205 113381.9 13
120.0575 848260.6 100
124.0159 82933.6 9
125.9506 235483.9 27
126.9711 35268.7 4
127.9664 195890.6 23
128.0259 190495.1 22
136.0158 213045 25
141.9821 334153.5 39
146.0366 122602.6 14
153.9819 3369843.1 397
171.9925 33627.1 3
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