ACCESSION: MSBNK-Eawag-EA268311
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0f6x-8900000000-137610f53c637d8d5b79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
62.9996 C2H4Cl+ 2 62.9996 0.25
67.0544 C5H7+ 2 67.0542 2.59
72.0444 C3H6NO+ 1 72.0444 0
78.0106 C2H5ClN+ 2 78.0105 0.73
80.0263 C2H7ClN+ 2 80.0262 1.83
82.0651 C5H8N+ 2 82.0651 0.17
84.0808 C5H10N+ 2 84.0808 0.29
92.0262 C3H7ClN+ 2 92.0262 0.4
106.0053 C2H5NO2P+ 3 106.0052 0.17
115.9664 ClH4NO2P+ 3 115.9663 1.04
116.9503 CH3Cl2O2+ 1 116.9505 -1.12
118.0055 C4H5ClNO+ 5 118.0054 0.78
118.0419 CH12ClN2P+ 3 118.0421 -1.9
120.0575 C5H11ClN+ 2 120.0575 0.39
123.9713 C2H4ClNOP+ 4 123.9714 -0.28
124.0157 C3H7ClNO2+ 1 124.016 -2.04
125.9507 C2H2Cl2NO+ 2 125.9508 -0.84
126.9708 C2H5ClO2P+ 2 126.971 -1.42
127.9664 C2H4Cl2NO+ 3 127.9664 -0.43
128.0259 C5H7NOP+ 3 128.026 -0.21
136.0157 C4H7ClNO2+ 2 136.016 -1.86
141.982 C3H6Cl2NO+ 3 141.9821 -0.6
143.9613 C2H4Cl2NO2+ 1 143.9614 -0.56
146.0366 C5H9NO2P+ 4 146.0365 0.13
153.9819 C3H6ClNO2P+ 4 153.9819 -0.06
182.0133 C5H10ClNO2P+ 3 182.0132 0.33
185.0243 C5H11Cl2N2O+ 2 185.0243 -0.03
200.0239 C6H12Cl2NO2+ 1 200.024 -0.35
233.0008 C5H12Cl2N2O2P+ 1 233.0008 -0.15
261.0321 C7H16Cl2N2O2P+ 1 261.0321 0.09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0495 68889.2 10
62.9996 212872.5 32
67.0544 18639.1 2
72.0444 36117.4 5
78.0106 1084238.5 163
80.0263 41513.1 6
82.0651 58353.2 8
84.0808 39259 5
92.0262 6634016.3 999
106.0053 60711.1 9
115.9664 49156.3 7
116.9503 181755.6 27
118.0055 39307.5 5
118.0419 111245.9 16
120.0575 1146859.7 172
123.9713 34559.6 5
124.0157 49024.9 7
125.9507 181351.6 27
126.9708 36448.7 5
127.9664 172288.3 25
128.0259 125818.8 18
136.0157 101218.1 15
141.982 259307.4 39
143.9613 17258.7 2
146.0366 242738 36
153.9819 5099262.9 767
182.0133 464980.3 70
185.0243 14227.6 2
200.0239 37547.8 5
233.0008 309349.3 46
261.0321 132023.2 19
//
