ACCESSION: MSBNK-Athens_Univ-AU272306
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.3 eV
AC$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 5.846 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$FOCUSED_ION: BASE_PEAK 261.0322
MS$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$SPLASH: splash10-01ox-9460000000-92291a98d857ad645cfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -5.53
  62.9994 C2H4Cl+ 2 62.9996 -2.94
  64.9962 C2H4[37]Cl+ 1 64.9972 -14.83
  67.0541 C5H7+ 2 67.0542 -1.87
  78.0104 C2H5ClN+ 3 78.0105 -1.46
  79.0138 C[13]CH5ClN+ 1 79.0144 -7.62
  80.0073 C2H5[37]ClN+ 1 80.0081 -9.77
  80.0261 C2H7ClN+ 3 80.0262 -0.84
  82.0651 C5H8N+ 2 82.0651 -0.85
  84.0806 C5H10N+ 2 84.0808 -2.39
  92.0267 C3H7ClN+ 3 92.0262 6.32
  93.03 C2[13]CH7ClN+ 1 93.0301 -0.3
  94.024 C3H7[37]ClN+ 1 94.0238 2.23
  116.9509 CH3Cl2O2+ 2 116.9505 3.42
  118.0426 CH12ClN2P+ 3 118.0421 4.49
  120.0579 C5H11ClN+ 3 120.0575 3.48
  122.0546 C5H11[37]ClN+ 1 122.0551 -3.69
  125.9504 CH2ClNO2P+ 2 125.9506 -1.86
  127.9664 C2H4Cl2NO+ 3 127.9664 -0.51
  128.0257 C5H7NOP+ 5 128.026 -1.85
  136.0156 C4H7ClNO2+ 4 136.016 -3.15
  141.9813 C6H3ClO2+ 3 141.9816 -2.17
  146.0361 C5H9NO2P+ 4 146.0365 -3.35
  153.9814 C3H6ClNO2P+ 4 153.9819 -3.3
  154.9848 C2[13]CH6ClNO2P+ 1 154.9858 -6.91
  155.9788 C3H6[37]ClNO2P+ 1 155.9795 -4.54
  182.0128 C5H10ClNO2P+ 3 182.0132 -2.2
  183.0158 C4[13]CH10ClNO2P+ 1 183.0171 -7.3
  184.0099 C5H10[37]ClNO2P+ 1 184.0108 -4.92
  200.0237 C6H12Cl2NO2+ 3 200.024 -1.42
  202.02 C6H12Cl[37]ClNO2+ 1 202.0216 -7.57
  233.001 C5H12Cl2N2O2P+ 1 233.0008 0.81
  234.0038 C4[13]CH12Cl2N2O2P+ 1 234.0047 -3.75
  234.9983 C5H12Cl[37]ClN2O2P+ 1 234.9984 -0.51
  261.0324 C7H16Cl2N2O2P+ 1 261.0321 1.08
  262.0355 C6[13]CH16Cl2N2O2P+ 1 262.036 -1.87
  263.0296 C7H16Cl[37]ClN2O2P+ 1 263.0297 -0.3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0492 16384 22
  62.9994 49188 68
  64.9962 9968 13
  67.0541 7480 10
  78.0104 187000 261
  79.0138 4588 6
  80.0073 47464 66
  80.0261 6396 8
  82.0651 7356 10
  84.0806 5780 8
  92.0267 714196 999
  93.03 13852 19
  94.024 99288 138
  116.9509 13232 18
  118.0426 5264 7
  120.0579 51396 71
  122.0546 9628 13
  125.9504 4936 6
  127.9664 10056 14
  128.0257 6204 8
  136.0156 3980 5
  141.9813 12548 17
  146.0361 21628 30
  153.9814 283444 396
  154.9848 6716 9
  155.9788 60764 84
  182.0128 119184 166
  183.0158 4692 6
  184.0099 24200 33
  200.0237 38612 54
  202.02 8176 11
  233.001 158608 221
  234.0038 8200 11
  234.9983 96424 134
  261.0324 300688 420
  262.0355 25300 35
  263.0296 184980 258
//