ACCESSION: MSBNK-Athens_Univ-AU272305
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.824 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$FOCUSED_ION: BASE_PEAK 261.032
MS$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$SPLASH: splash10-0udi-0900000000-6f9db9aea2d793cf1193
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9493 CH3Cl2O2+ 1 116.9505 -9.59
  118.0051 C3H5NO2P+ 5 118.0052 -1.07
  118.0427 CH12ClN2P+ 3 118.0421 4.64
  118.9468 CH3Cl[37]ClO2+ 1 118.9481 -10.54
  120.0198 C7H4O2+ 5 120.0206 -6.59
  120.0569 C5H11ClN+ 3 120.0575 -4.61
  121.063 C4H12NOP+ 3 121.0651 -17.66
  122.0541 C5H11[37]ClN+ 1 122.0551 -7.92
  123.9702 C6HClO+ 4 123.971 -6.47
  125.9495 CH2ClNO2P+ 2 125.9506 -9
  125.9677 C6H[37]ClO+ 1 125.9686 -7.7
  126.9688 C3N2O2P+ 4 126.9692 -2.91
  127.9465 CH2[37]ClNO2P+ 1 127.9482 -13.65
  127.9654 C5HClO2+ 3 127.966 -4.34
  128.0245 Cl2H12NO2+ 4 128.024 4.59
  129.9619 C5H[37]ClO2+ 1 129.9636 -12.85
  135.9709 C6HO2P+ 5 135.9709 -0.05
  136.0146 C4H7ClNO2+ 3 136.016 -10.37
  141.9805 C6H3ClO2+ 3 141.9816 -7.72
  143.9599 C2H4Cl2NO2+ 1 143.9614 -10.03
  143.9776 C6H3[37]ClO2+ 1 143.9792 -11.03
  146.0349 C5H9NO2P+ 4 146.0365 -11.06
  153.9804 C3H6ClNO2P+ 4 153.9819 -10.17
  154.9842 C2[13]CH6ClNO2P+ 1 154.9858 -10.18
  155.9773 C3H6[37]ClNO2P+ 1 155.9795 -14.19
  171.992 C4H8Cl2NO2+ 3 171.9927 -4.05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  116.9493 2412 100
  118.0051 1504 62
  118.0427 444 18
  118.9468 892 37
  120.0198 848 35
  120.0569 2196 91
  121.063 308 12
  122.0541 800 33
  123.9702 2032 84
  125.9495 2652 110
  125.9677 628 26
  126.9688 392 16
  127.9465 736 30
  127.9654 2804 116
  128.0245 2556 106
  129.9619 936 38
  135.9709 504 20
  136.0146 1328 55
  141.9805 5324 221
  143.9599 344 14
  143.9776 968 40
  146.0349 744 30
  153.9804 24008 999
  154.9842 912 37
  155.9773 4796 199
  171.992 396 16
//