ACCESSION: MSBNK-LCSB-LU089502
RECORD_TITLE: Ifosfamide; LC-ESI-QFT; MS2; CE: 30; 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 7346
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7344
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10818164.03125
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$SPLASH: splash10-03e9-2390000000-f1ec3ff70cd59b5342b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.01
  67.0542 C5H7+ 2 67.0542 -0.11
  78.0105 C2H5ClN+ 3 78.0105 -0.22
  80.0261 C2H7ClN+ 3 80.0262 -0.09
  82.0652 C5H8N+ 2 82.0651 0.49
  84.0808 C5H10N+ 2 84.0808 -0.13
  92.0261 C3H7ClN+ 3 92.0262 -0.16
  116.9504 CH3Cl2O2+ 1 116.9505 -0.91
  118.0417 C4H9NOP+ 3 118.0416 0.59
  120.0575 C5H11ClN+ 3 120.0575 0.06
  124.0157 C3H7ClNO2+ 2 124.016 -2.4
  126.9711 C2H5ClO2P+ 3 126.971 0.69
  127.9663 CH4ClNO2P+ 3 127.9663 -0.05
  128.0259 C5H7NOP+ 3 128.026 -0.35
  141.9819 C2H6ClNO2P+ 3 141.9819 -0.07
  146.0365 C5H9NO2P+ 4 146.0365 -0.05
  153.9819 C3H6ClNO2P+ 4 153.9819 -0.29
  154.9469 C3H4Cl2NP+ 3 154.9453 10.68
  156.9627 C3H6Cl2NP+ 3 156.9609 11.45
  164.0472 C6H11ClNO2+ 3 164.0473 -0.63
  164.9866 C5H7ClO2P+ 5 164.9867 -0.14
  172.9579 C3H6Cl2NOP+ 3 172.9559 11.54
  174.0082 C4H10Cl2NO2+ 2 174.0083 -0.68
  182.0132 C5H10ClNO2P+ 3 182.0132 -0.27
  184.94 C6HClNO2P+ 1 184.9428 -14.99
  185.0236 C4H11ClN2O2P+ 3 185.0241 -2.59
  199.0399 C6H13Cl2N2O+ 2 199.0399 0
  200.0238 C6H12Cl2NO2+ 2 200.024 -0.86
  200.9524 C4H6Cl2NO2P+ 1 200.9508 7.92
  217.9899 C5H11Cl2NO2P+ 1 217.9899 0.06
  233.0008 C5H12Cl2N2O2P+ 1 233.0008 0.02
  261.032 C7H16Cl2N2O2P+ 1 261.0321 -0.22
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0496 6808.5 1
  67.0542 8372.2 1
  78.0105 759680.4 168
  80.0261 15395.3 3
  82.0652 9282.4 2
  84.0808 6424.8 1
  92.0261 975690.5 216
  116.9504 21534.6 4
  118.0417 23456.4 5
  120.0575 259650.1 57
  124.0157 6126 1
  126.9711 7415.9 1
  127.9663 41642.8 9
  128.0259 6797.3 1
  141.9819 23279.8 5
  146.0365 89572 19
  153.9819 936636.4 208
  154.9469 22347 4
  156.9627 15506.3 3
  164.0472 16198.7 3
  164.9866 5098.2 1
  172.9579 8302.7 1
  174.0082 6776.8 1
  182.0132 830892.1 184
  184.94 14641.2 3
  185.0236 12610.8 2
  199.0399 5516.6 1
  200.0238 546723.2 121
  200.9524 10910.4 2
  217.9899 13644.4 3
  233.0008 1791137.1 397
  261.032 4495887 999
//