ACCESSION: MSBNK-LCSB-LU089504
RECORD_TITLE: Ifosfamide; LC-ESI-QFT; MS2; CE: 60; 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 7310
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7308
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9211363.8125
MS$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$SPLASH: splash10-0006-9400000000-af3e35b5b90d256cfda9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.21
54.0339 C3H4N+ 1 54.0338 0.8
55.0542 C4H7+ 2 55.0542 -0.44
56.0495 C3H6N+ 1 56.0495 0.04
57.0573 C3H7N+ 1 57.0573 0.12
57.0699 C4H9+ 2 57.0699 0.2
58.0651 C3H8N+ 1 58.0651 -0.33
59.0491 C3H7O+ 2 59.0491 -0.85
62.9996 C2H4Cl+ 2 62.9996 -0.5
63.9948 CH3ClN+ 3 63.9949 -1.19
64.9787 H2O2P+ 2 64.9787 -0.32
65.0385 C5H5+ 2 65.0386 -1.39
67.0416 C4H5N+ 2 67.0417 -0.64
67.0542 C5H7+ 2 67.0542 -0.79
68.0494 C4H6N+ 2 68.0495 -0.58
70.0651 C4H8N+ 2 70.0651 -0.98
72.0443 C3H6NO+ 2 72.0444 -1.22
74.0964 C4H12N+ 2 74.0964 -0.19
78.0105 C2H5ClN+ 3 78.0105 -0.31
80.0262 C2H7ClN+ 3 80.0262 0
80.0495 C5H6N+ 2 80.0495 0.58
82.0651 C5H8N+ 2 82.0651 -0.44
83.0729 C5H9N+ 2 83.073 -0.38
84.0807 C5H10N+ 2 84.0808 -0.59
92.0261 C3H7ClN+ 3 92.0262 -0.32
98.0002 CH5ClNO2+ 1 98.0003 -0.99
99.9947 C3H3NOP+ 4 99.9947 0.51
105.0099 C3H6O2P+ 4 105.01 -0.74
106.0051 C2H5NO2P+ 4 106.0052 -1.1
109.0049 C3H6ClO2+ 3 109.0051 -1.82
112.0158 C2H7ClNO2+ 1 112.016 -1.77
114.9709 CH5ClO2P+ 3 114.971 -0.66
115.9662 ClH4NO2P+ 3 115.9663 -0.6
116.9503 CH3Cl2O2+ 1 116.9505 -1.69
118.0052 C3H5NO2P+ 5 118.0052 -0.37
118.0417 C5H9ClN+ 3 118.0418 -0.52
120.021 C3H7NO2P+ 5 120.0209 0.71
120.0574 C5H11ClN+ 3 120.0575 -0.07
123.9713 C2H4ClNOP+ 4 123.9714 -0.21
124.0158 C3H7ClNO2+ 2 124.016 -1.29
125.9505 CH2ClNO2P+ 2 125.9506 -1.06
126.971 C2H5ClO2P+ 4 126.971 -0.33
127.9662 CH4ClNO2P+ 3 127.9663 -0.23
128.026 C5H7NOP+ 3 128.026 0.01
130.966 C2H5Cl2O2+ 2 130.9661 -1.23
134.9612 C6O2P+ 1 134.963 -13.84
136.0158 C4H7ClNO2+ 3 136.016 -1.34
137.9871 C3H6ClNOP+ 5 137.987 0.57
138.0313 C4H9ClNO2+ 3 138.0316 -2.28
139.9663 C2H4ClNO2P+ 3 139.9663 0.22
140.9865 C3H7ClO2P+ 5 140.9867 -1.52
141.9819 C2H6ClNO2P+ 3 141.9819 -0.18
143.9612 C2H4Cl2NO2+ 1 143.9614 -1.1
146.0365 C5H9NO2P+ 4 146.0365 -0.37
147.0205 C6H8ClO2+ 4 147.0207 -1.3
153.9819 C3H6ClNO2P+ 4 153.9819 -0.39
154.9468 C3H4Cl2NP+ 3 154.9453 9.79
155.9974 C7H5ClO2+ 4 155.9973 0.76
159.9924 C3H8Cl2NO2+ 1 159.9927 -1.43
164.047 C6H11ClNO2+ 3 164.0473 -1.84
171.9924 C4H8Cl2NO2+ 2 171.9927 -1.78
172.9577 C3H6Cl2NOP+ 3 172.9559 10.49
182.0131 C5H10ClNO2P+ 3 182.0132 -0.52
189.9585 C3H7Cl2NO2P+ 2 189.9586 -0.4
200.0238 C6H12Cl2NO2+ 2 200.024 -0.94
233.0008 C5H12Cl2N2O2P+ 1 233.0008 -0.05
261.0318 C7H16Cl2N2O2P+ 1 261.0321 -1.04
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0023 10114.9 2
54.0339 17963.7 4
55.0542 11424.3 2
56.0495 364445.4 91
57.0573 6767.9 1
57.0699 9667.9 2
58.0651 29480.4 7
59.0491 8214.7 2
62.9996 882836.8 222
63.9948 29356.9 7
64.9787 5521.8 1
65.0385 7732 1
67.0416 4705.2 1
67.0542 58273.9 14
68.0494 13845.8 3
70.0651 5580.4 1
72.0443 57905.7 14
74.0964 5556.8 1
78.0105 1171491.4 295
80.0262 46613.4 11
80.0495 14380.7 3
82.0651 63231.8 15
83.0729 18817.8 4
84.0807 39054.1 9
92.0261 3961035.5 999
98.0002 20901.4 5
99.9947 5861 1
105.0099 6566.6 1
106.0051 25630.8 6
109.0049 15550.8 3
112.0158 4539 1
114.9709 5701.1 1
115.9662 27400.8 6
116.9503 342673.6 86
118.0052 12235.2 3
118.0417 60006.2 15
120.021 25382.5 6
120.0574 377740.2 95
123.9713 5863.4 1
124.0158 51900.4 13
125.9505 6043.1 1
126.971 21384.1 5
127.9662 87281.5 22
128.026 70932.4 17
130.966 4912 1
134.9612 6351 1
136.0158 111208.7 28
137.9871 6659.3 1
138.0313 13519.1 3
139.9663 8563.7 2
140.9865 4025.6 1
141.9819 118600.6 29
143.9612 19676 4
146.0365 94681.5 23
147.0205 9217 2
153.9819 1893347.2 477
154.9468 26994.2 6
155.9974 14621.6 3
159.9924 5565.5 1
164.047 17065.6 4
171.9924 15318.9 3
172.9577 12667.6 3
182.0131 64176.6 16
189.9585 4819.2 1
200.0238 5953.7 1
233.0008 39060.1 9
261.0318 8143.1 2
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