ACCESSION: MSBNK-LCSB-LU089501
RECORD_TITLE: Ifosfamide; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 895
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7330
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7329
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 260.0248
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.918 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8150907.84375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-03di-0090000000-f4028ecd1cc4a3b28cd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0105 C2H5ClN+ 3 78.0105 -0.31
  120.0575 C5H11ClN+ 3 120.0575 0.12
  153.9819 C3H6ClNO2P+ 4 153.9819 0.01
  182.0131 C5H10ClNO2P+ 3 182.0132 -0.44
  182.9422 C4H4Cl2NOP+ 2 182.9402 11.07
  200.0238 C6H12Cl2NO2+ 2 200.024 -0.94
  200.9523 C4H6Cl2NO2P+ 1 200.9508 7.77
  233.0008 C5H12Cl2N2O2P+ 1 233.0008 0.08
  261.032 C7H16Cl2N2O2P+ 1 261.0321 -0.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.0105 66318.3 7
  120.0575 49000.3 5
  153.9819 78111 8
  182.0131 147193.4 16
  182.9422 12062.5 1
  200.0238 194269.4 21
  200.9523 25825.9 2
  233.0008 518806.6 57
  261.032 8946525 999
//