MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Athens_Univ-AU272304

Ifosfamide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU272304
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.842 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$SPLASH: splash10-0udi-0900000000-8cc7c9bea7a5459bd1ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9493 CH3Cl2O2+ 1 116.9505 -10.1
  118.0048 C7H2O2+ 5 118.0049 -1.39
  118.0408 C4H9NOP+ 3 118.0416 -6.77
  118.9468 CH3Cl[37]ClO2+ 1 118.9481 -10.7
  120.0202 C7H4O2+ 5 120.0206 -2.99
  120.0565 C5H11ClN+ 3 120.0575 -7.59
  122.0539 C5H11[37]ClN+ 1 122.0551 -9.64
  123.9708 C5HO2P+ 4 123.9709 -0.16
  125.9495 CH2ClNO2P+ 2 125.9506 -9.2
  126.9693 C4ClN2O+ 4 126.9694 -0.56
  127.9469 CH2[37]ClNO2P+ 1 127.9482 -10.54
  127.9651 C5HClO2+ 3 127.966 -6.8
  128.0247 Cl2H12NO2+ 4 128.024 5.92
  129.9618 C5H[37]ClO2+ 1 129.9636 -13.16
  135.971 C7HClO+ 5 135.971 -0.52
  136.0151 C4H7ClNO2+ 4 136.016 -6.25
  141.9807 C6H3ClO2+ 3 141.9816 -6.37
  143.9606 C2H4Cl2NO2+ 2 143.9614 -4.96
  143.9774 C6H3[37]ClO2+ 1 143.9792 -12.33
  146.0354 C5H9NO2P+ 4 146.0365 -7.6
  153.9808 C3H6ClNO2P+ 4 153.9819 -6.97
  154.9841 C2[13]CH6ClNO2P+ 1 154.9858 -11.11
  155.9776 C3H6[37]ClNO2P+ 1 155.9795 -12.32
  156.9804 C5H2ClN2O2+ 4 156.9799 3.28
  171.9919 C4H8Cl2NO2+ 3 171.9927 -4.56
  173.9881 C4H8Cl[37]ClNO2+ 1 173.9903 -12.67
  182.0118 C5H10ClNO2P+ 3 182.0132 -8.03
  184.0084 C5H10[37]ClNO2P+ 1 184.0108 -13.28
  232.9985 C5H12Cl2N2O2P+ 1 233.0008 -9.66
  234.9948 C5H12Cl[37]ClN2O2P+ 1 234.9984 -15.22
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  116.9493 8992 58
  118.0048 4332 28
  118.0408 1132 7
  118.9468 2720 17
  120.0202 2404 15
  120.0565 9760 63
  122.0539 3568 23
  123.9708 3588 23
  125.9495 10064 65
  126.9693 1704 11
  127.9469 2920 19
  127.9651 8220 53
  128.0247 7824 51
  129.9618 2448 15
  135.971 992 6
  136.0151 5456 35
  141.9807 12640 82
  143.9606 1512 9
  143.9774 3484 22
  146.0354 6640 43
  153.9808 153184 999
  154.9841 4252 27
  155.9776 36660 239
  156.9804 844 5
  171.9919 2796 18
  173.9881 788 5
  182.0118 2984 19
  184.0084 836 5
  232.9985 1724 11
  234.9948 788 5
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo