ACCESSION: MSBNK-Athens_Univ-AU272302
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.818 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$FOCUSED_ION: BASE_PEAK 261.0319
MS$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$SPLASH: splash10-03e9-0390000000-d0d22fed050f3a8ade2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0565 C5H11ClN+ 3 120.0575 -7.59
  122.0534 C5H11[37]ClN+ 1 122.0551 -13.25
  127.9651 C5HClO2+ 3 127.966 -7
  141.981 C6H3ClO2+ 3 141.9816 -4.34
  146.0353 C5H9NO2P+ 4 146.0365 -8.61
  153.9808 C3H6ClNO2P+ 4 153.9819 -7.23
  154.9839 C2[13]CH6ClNO2P+ 1 154.9858 -12.63
  155.9777 C3H6[37]ClNO2P+ 1 155.9795 -11.58
  182.0121 C5H10ClNO2P+ 3 182.0132 -6.05
  183.0153 C4[13]CH10ClNO2P+ 1 183.0171 -10.01
  184.0091 C5H10[37]ClNO2P+ 1 184.0108 -9.53
  200.0228 C6H12Cl2NO2+ 2 200.024 -5.98
  202.0195 C6H12Cl[37]ClNO2+ 1 202.0216 -10.14
  233.0002 C5H12Cl2N2O2P+ 1 233.0008 -2.54
  234.003 C4[13]CH12Cl2N2O2P+ 1 234.0047 -7.15
  234.9972 C5H12Cl[37]ClN2O2P+ 1 234.9984 -5.16
  261.0317 C7H16Cl2N2O2P+ 1 261.0321 -1.57
  262.0344 C6[13]CH16Cl2N2O2P+ 1 262.036 -6.16
  263.0287 C7H16Cl[37]ClN2O2P+ 1 263.0297 -3.76
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.0565 36428 33
  122.0534 8220 7
  127.9651 9740 9
  141.981 12240 11
  146.0353 32156 29
  153.9808 405620 377
  154.9839 9340 8
  155.9777 76080 70
  182.0121 306236 285
  183.0153 12476 11
  184.0091 61700 57
  200.0228 97224 90
  202.0195 19640 18
  233.0002 483512 450
  234.003 22684 21
  234.9972 255832 238
  261.0317 1072956 999
  262.0344 62644 58
  263.0287 607420 565
//