ACCESSION: MSBNK-Athens_Univ-AU272303
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2723
CH$NAME: Ifosfamide
CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H15Cl2N2O2P
CH$EXACT_MASS: 260.0248197
CH$SMILES: ClCCNP1(=O)OCCCN1CCCl
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$LINK: CHEBI
5864
CH$LINK: KEGG
C07047
CH$LINK: PUBCHEM
CID:3690
CH$LINK: INCHIKEY
HOMGKSMUEGBAAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3562
CH$LINK: COMPTOX
DTXSID7020760
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.859 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 261.0318
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udi-0910000000-242fc191f65c3e2b3ec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.9494 CH3Cl2O2+ 1 116.9505 -9.05
118.0046 C7H2O2+ 5 118.0049 -3.01
118.041 C4H9NOP+ 3 118.0416 -5.16
118.947 CH3Cl[37]ClO2+ 1 118.9481 -8.99
120.0196 C7H4O2+ 5 120.0206 -8.41
120.0567 C5H11ClN+ 3 120.0575 -5.88
122.0539 C5H11[37]ClN+ 1 122.0551 -9.55
125.9496 CH2ClNO2P+ 2 125.9506 -7.84
126.97 C4ClN2O+ 4 126.9694 5.28
127.947 CH2[37]ClNO2P+ 1 127.9482 -9.61
127.9653 C5HClO2+ 3 127.966 -5.35
128.0249 Cl2H12NO2+ 4 128.024 7.66
129.9627 C5H[37]ClO2+ 1 129.9636 -6.56
136.015 C4H7ClNO2+ 3 136.016 -7.37
141.9809 C6H3ClO2+ 3 141.9816 -5.21
143.9781 C6H3[37]ClO2+ 1 143.9792 -7.67
146.0355 C5H9NO2P+ 4 146.0365 -7.16
153.9809 C3H6ClNO2P+ 4 153.9819 -6.29
154.9841 C2[13]CH6ClNO2P+ 1 154.9858 -11.35
155.9779 C3H6[37]ClNO2P+ 1 155.9795 -10.46
164.0456 C6H11ClNO2+ 3 164.0473 -10.45
171.9907 C4H8Cl2NO2+ 2 171.9927 -11.16
182.0123 C5H10ClNO2P+ 3 182.0132 -5.31
183.0152 C4[13]CH10ClNO2P+ 1 183.0171 -10.57
184.0093 C5H10[37]ClNO2P+ 1 184.0108 -8.36
200.0227 C6H12Cl2NO2+ 2 200.024 -6.13
233.0001 C5H12Cl2N2O2P+ 1 233.0008 -2.81
234.0032 C4[13]CH12Cl2N2O2P+ 1 234.0047 -6.28
234.9973 C5H12Cl[37]ClN2O2P+ 1 234.9984 -4.63
261.0311 C7H16Cl2N2O2P+ 1 261.0321 -3.75
263.0287 C7H16Cl[37]ClN2O2P+ 1 263.0297 -3.71
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
116.9494 9424 20
118.0046 3364 7
118.041 2568 5
118.947 3288 7
120.0196 3184 6
120.0567 29628 64
122.0539 7028 15
125.9496 12488 27
126.97 2524 5
127.947 3072 6
127.9653 10652 23
128.0249 12416 27
129.9627 3288 7
136.015 5444 11
141.9809 20416 44
143.9781 5200 11
146.0355 27864 60
153.9809 458416 999
154.9841 14116 30
155.9779 101772 221
164.0456 2384 5
171.9907 3904 8
182.0123 53288 116
183.0152 3064 6
184.0093 13728 29
200.0227 7464 16
233.0001 42748 93
234.0032 2732 5
234.9973 26964 58
261.0311 21076 45
263.0287 12768 27
//
