ACCESSION: MSBNK-LCSB-LU089506
RECORD_TITLE: Ifosfamide; LC-ESI-QFT; MS2; CE: 90; 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 7274
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7272
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8753840.3125
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$SPLASH: splash10-03dl-9000000000-c3b183a6e1475824cf7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.05
  54.0338 C3H4N+ 1 54.0338 0.02
  55.0542 C4H7+ 2 55.0542 0.25
  56.0495 C3H6N+ 1 56.0495 -0.17
  57.0573 C3H7N+ 1 57.0573 -0.55
  57.0699 C4H9+ 2 57.0699 0.67
  58.0651 C3H8N+ 1 58.0651 0.2
  59.0491 C3H7O+ 2 59.0491 -0.78
  62.9996 C2H4Cl+ 2 62.9996 -0.74
  63.9948 CH3ClN+ 3 63.9949 -0.95
  64.9787 H2O2P+ 2 64.9787 -0.09
  65.0385 C5H5+ 2 65.0386 -1.04
  67.0415 C4H5N+ 2 67.0417 -1.89
  67.0541 C5H7+ 2 67.0542 -1.36
  68.0494 C4H6N+ 2 68.0495 -0.8
  70.0651 C4H8N+ 2 70.0651 -0.65
  72.0443 C3H6NO+ 2 72.0444 -1.01
  78.0105 C2H5ClN+ 3 78.0105 -0.51
  78.9943 CH4O2P+ 2 78.9943 -0.55
  80.0262 C2H7ClN+ 3 80.0262 0.38
  80.0494 C5H6N+ 2 80.0495 -1.23
  81.0573 C5H7N+ 2 81.0573 -0.31
  82.0651 C5H8N+ 2 82.0651 -0.44
  83.073 C5H9N+ 2 83.073 0.45
  84.0808 C5H10N+ 2 84.0808 0.41
  87.9947 C2H3NOP+ 3 87.9947 0.55
  90.0104 C2H5NOP+ 3 90.0103 0.91
  92.0261 C3H7ClN+ 3 92.0262 -0.57
  95.9513 CH2ClOP+ 1 95.9526 -13.94
  97.0048 C2H6ClO2+ 1 97.0051 -2.63
  98.0001 CH5ClNO2+ 1 98.0003 -2.08
  99.9947 C3H3NOP+ 4 99.9947 -0.25
  102.0104 C3H5NOP+ 4 102.0103 0.27
  106.0053 C2H5NO2P+ 4 106.0052 0.42
  109.0049 C3H6ClO2+ 2 109.0051 -1.61
  112.0157 C2H7ClNO2+ 1 112.016 -2.11
  115.9662 ClH4NO2P+ 3 115.9663 -0.6
  116.9502 CH3Cl2O2+ 1 116.9505 -2.01
  118.0053 C3H5NO2P+ 5 118.0052 0.6
  118.0418 C5H9ClN+ 3 118.0418 0
  120.0208 C3H7NO2P+ 5 120.0209 -0.81
  120.0574 C5H11ClN+ 3 120.0575 -0.7
  124.0157 C3H7ClNO2+ 2 124.016 -2.34
  126.971 C2H5ClO2P+ 4 126.971 -0.45
  127.9663 CH4ClNO2P+ 3 127.9663 0.25
  128.026 C5H7NOP+ 3 128.026 0.25
  134.9611 C6O2P+ 1 134.963 -14.75
  136.0158 C4H7ClNO2+ 3 136.016 -1.11
  141.9818 C2H6ClNO2P+ 3 141.9819 -0.72
  143.9609 C2H4Cl2NO2+ 1 143.9614 -3.01
  146.0366 C5H9NO2P+ 4 146.0365 0.47
  153.9818 C3H6ClNO2P+ 4 153.9819 -0.68
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0022 15410.7 5
  54.0338 40384.6 13
  55.0542 14289.6 4
  56.0495 689211.8 229
  57.0573 12554.1 4
  57.0699 6271.7 2
  58.0651 30633.7 10
  59.0491 15487.5 5
  62.9996 2996390.8 999
  63.9948 81965.2 27
  64.9787 14231.9 4
  65.0385 15149.6 5
  67.0415 13937.9 4
  67.0541 35417.4 11
  68.0494 27966.8 9
  70.0651 20318.3 6
  72.0443 31520.5 10
  78.0105 551705.1 183
  78.9943 13882.7 4
  80.0262 20628.4 6
  80.0494 21516.8 7
  81.0573 10204.6 3
  82.0651 40113.5 13
  83.073 10485.8 3
  84.0808 12313.2 4
  87.9947 12871.2 4
  90.0104 6544.7 2
  92.0261 1714167 571
  95.9513 3173.9 1
  97.0048 15636.4 5
  98.0001 84865.4 28
  99.9947 22701.5 7
  102.0104 3203.3 1
  106.0053 18767.5 6
  109.0049 31045.4 10
  112.0157 4283.4 1
  115.9662 11155.2 3
  116.9502 123000.6 41
  118.0053 15841.4 5
  118.0418 9050.1 3
  120.0208 12902.3 4
  120.0574 47869.4 15
  124.0157 31933.2 10
  126.971 7620.4 2
  127.9663 37564.3 12
  128.026 30022.6 10
  134.9611 3627.4 1
  136.0158 40132.9 13
  141.9818 35726.3 11
  143.9609 11649.3 3
  146.0366 4348.8 1
  153.9818 149669.2 49
//