ACCESSION: MSBNK-Eawag-EQ374604
RECORD_TITLE: Methenamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3746

CH$NAME: Methenamine
CH$NAME: 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂N₄
CH$EXACT_MASS: 140.1062
CH$SMILES: C1N2CN3CN1CN(C2)C3
CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
CH$LINK: CAS 100-97-0
CH$LINK: CHEBI 6824
CH$LINK: KEGG D00393
CH$LINK: PUBCHEM CID:4101
CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3959
CH$LINK: COMPTOX DTXSID6020692

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.670 min

MS$FOCUSED_ION: BASE_PEAK 141.1135
MS$FOCUSED_ION: PRECURSOR_M/Z 141.1135
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 73653952
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 2.99.4

PK$SPLASH: splash10-01p6-9600000000-b4b4138eb73c06214a2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -0.27
  44.0495 C2H6N+ 1 44.0495 -0.17
  58.0651 C3H8N+ 1 58.0651 0.24
  69.0449 C3H5N2+ 1 69.0447 2.97
  71.0604 C3H7N2+ 1 71.0604 0
  83.0603 C4H7N2+ 1 83.0604 -0.86
  85.076 C4H9N2+ 1 85.076 0
  98.0713 C4H8N3+ 1 98.0713 0.74
  112.0869 C5H10N3+ 1 112.0869 0.01
  141.1135 C6H13N4+ 1 141.1135 0.39
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  42.0338 4497906.5 456
  44.0495 2007244 203
  58.0651 2497283.5 253
  69.0449 145292.2 14
  71.0604 1769871.8 179
  83.0603 108109 10
  85.076 7757699 787
  98.0713 1765283.2 179
  112.0869 9841932 999
  141.1135 5335899.5 541
//