ACCESSION: MSBNK-Eawag-EQ501208
RECORD_TITLE: Triisopropanolamine borate; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-725ff214f4779e324d1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0142 BH2O2+ 1 45.0142 -1.35
  54.0338 C3H4N+ 1 54.0338 0.31
  55.0542 C4H7+ 1 55.0542 -1.32
  56.0495 C3H6N+ 1 56.0495 0.33
  58.0651 C3H8N+ 1 58.0651 -0.41
  59.0491 C3H7O+ 1 59.0491 -1.18
  68.0495 C4H6N+ 1 68.0495 0.78
  70.0652 C4H8N+ 1 70.0651 0.66
  79.054 C6H7+ 1 79.0542 -2.4
  82.0651 C5H8N+ 1 82.0651 -0.32
  100.0561 C3H7BNO2+ 1 100.0564 -3.62
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45.0142 1022397.8 160
  54.0338 1741803.1 273
  55.0542 985476 154
  56.0495 6368663.5 999
  58.0651 1810230.9 283
  59.0491 4662925 731
  68.0495 3171936.2 497
  70.0652 1438953.1 225
  79.054 881993.9 138
  82.0651 892562.8 140
  100.0561 785741 123
//