ACCESSION: MSBNK-Eawag-EQ501207
RECORD_TITLE: Triisopropanolamine borate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-c7ea7bf1a7fd9ef700d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0142 BH2O2+ 1 45.0142 -0.84
  55.0542 C4H7+ 1 55.0542 -0.77
  56.0494 C3H6N+ 1 56.0495 -0.69
  58.0652 C3H8N+ 1 58.0651 0.7
  59.0491 C3H7O+ 1 59.0491 -0.34
  68.0496 C4H6N+ 1 68.0495 2.01
  70.065 C4H8N+ 1 70.0651 -1.63
  79.0542 C6H7+ 1 79.0542 -0.18
  81.0698 C6H9+ 1 81.0699 -1.18
  98.0963 C6H12N+ 1 98.0964 -1.42
  100.0563 C3H7BNO2+ 1 100.0564 -1.79
  112.0565 C4H7BNO2+ 1 112.0564 0.63
  114.072 C4H9BNO2+ 1 114.0721 -0.33
  140.0874 C6H11BNO2+ 1 140.0877 -2.05
  142.104 C6H13BNO2+ 1 142.1034 4.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  45.0142 627650.4 64
  55.0542 2167655.8 221
  56.0494 9756326 999
  58.0652 3309826.5 338
  59.0491 8412764 861
  68.0496 2047676.8 209
  70.065 4416879 452
  79.0542 1498319.5 153
  81.0698 992034.2 101
  98.0963 5962019 610
  100.0563 1599163.4 163
  112.0565 644139.9 65
  114.072 828313 84
  140.0874 990579.8 101
  142.104 463638.8 47
//