ACCESSION: MSBNK-Eawag-EQ501202
RECORD_TITLE: Triisopropanolamine borate; LC-ESI-QFT; MS2; CE: 30%; 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 5012

CH$NAME: Triisopropanolamine borate
CH$NAME: 3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₈BNO₃
CH$EXACT_MASS: 199.1380
CH$SMILES: B12OC(CN(CC(O1)C)CC(O2)C)C
CH$IUPAC: InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 109-25-1
CH$LINK: PUBCHEM CID:225550
CH$LINK: INCHIKEY IWKGJTDSJPLUCE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 196085
CH$LINK: COMPTOX DTXSID50905879

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 8.524 min

MS$FOCUSED_ION: BASE_PEAK 200.145
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1453
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 514897152
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$SPLASH: splash10-0udi-0490000000-fec0045d6133a3d9a055
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.05
  98.0964 C6H12N+ 1 98.0964 -0.1
  140.0876 C6H11BNO2+ 1 140.0877 -0.63
  142.1033 C6H13BNO2+ 1 142.1034 -0.78
  156.1387 C9H18NO+ 1 156.1383 2.93
  182.1345 C9H17BNO2+ 1 182.1347 -1.02
  200.1451 C9H19BNO3+ 1 200.1453 -0.79
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0491 521359.8 2
  98.0964 1788057.8 8
  140.0876 1946684.9 9
  142.1033 20732150 100
  156.1387 682588.8 3
  182.1345 68448064 332
  200.1451 205417040 999
//