ACCESSION: MSBNK-LCSB-LU034506
RECORD_TITLE: Hexamethylphosphoramide; 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 345
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6822
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6820
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Hexamethylphosphoramide
CH$NAME: N-[bis(dimethylamino)phosphoryl]-N-methylmethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₈N₃OP
CH$EXACT_MASS: 179.1187
CH$SMILES: CN(C)P(=O)(N(C)C)N(C)C
CH$IUPAC: InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
CH$LINK: CAS 630-31-9
CH$LINK: CHEBI 24565
CH$LINK: KEGG C19250
CH$LINK: PUBCHEM CID:12679
CH$LINK: INCHIKEY GNOIPBMMFNIUFM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12158

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 13.053 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 180.126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28792975.6875
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$SPLASH: splash10-000i-7900000000-62425419585f88d9613e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.27
  59.9998 CH3NP+ 2 59.9998 -0.12
  62.0155 CH5NP+ 2 62.0154 1.18
  65.0386 C5H5+ 2 65.0386 0.05
  73.076 C3H9N2+ 1 73.076 -0.26
  75.9947 CH3NOP+ 2 75.9947 -0.02
  76.0311 C2H7NP+ 2 76.0311 0.17
  78.0103 CH5NOP+ 2 78.0103 -0.48
  88.0995 C4H12N2+ 2 88.0995 0.36
  90.0104 C2H5NOP+ 2 90.0103 0.6
  91.0182 C2H6NOP+ 2 91.0182 0.28
  92.026 C2H7NOP+ 2 92.026 0.3
  93.0339 C2H8NOP+ 2 93.0338 0.65
  106.0417 C3H9NOP+ 1 106.0416 0.68
  111.044 C4H5N3O+ 1 111.0427 11.89
  124.0524 C5H6N3O+ 1 124.0505 14.8
  135.0682 C4H12N2OP+ 1 135.0682 0.14
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0651 27765.4 7
  59.9998 201769.4 53
  62.0155 8845.5 2
  65.0386 20600.5 5
  73.076 361532.6 95
  75.9947 187718.6 49
  76.0311 16995.3 4
  78.0103 19074.2 5
  88.0995 156468.9 41
  90.0104 98684.4 26
  91.0182 256583.6 67
  92.026 1737459.8 458
  93.0339 19800.1 5
  106.0417 160087.6 42
  111.044 11279.5 2
  124.0524 24761.1 6
  135.0682 3789293 999
//