ACCESSION: MSBNK-Eawag-EQ501204
RECORD_TITLE: Triisopropanolamine borate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-000x-3900000000-cbbd0956258d67522a8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.96
  56.0495 C3H6N+ 1 56.0495 0.13
  57.0697 C4H9+ 1 57.0699 -3.57
  58.0651 C3H8N+ 1 58.0651 -0.61
  59.0491 C3H7O+ 1 59.0491 -0.73
  69.0696 C5H9+ 1 69.0699 -3.52
  70.0652 C4H8N+ 1 70.0651 0.66
  79.0543 C6H7+ 1 79.0542 0.68
  81.0698 C6H9+ 1 81.0699 -1.55
  96.0808 C6H10N+ 1 96.0808 -0.17
  98.0963 C6H12N+ 1 98.0964 -0.8
  100.0564 C3H7BNO2+ 1 100.0564 -0.8
  102.0719 C3H9BNO2+ 1 102.0721 -2.06
  103.056 C3H8BO3+ 1 103.0561 -0.77
  112.0563 C4H7BNO2+ 1 112.0564 -0.8
  114.0721 C4H9BNO2+ 1 114.0721 0.07
  124.0927 C6H11BNO+ 1 124.0928 -1.17
  126.0721 C5H9BNO2+ 1 126.0721 0.44
  140.0876 C6H11BNO2+ 1 140.0877 -0.96
  141.0952 C6H12BNO2+ 1 141.0956 -2.54
  141.1076 C7H14BO2+ 1 141.1081 -3.97
  142.1033 C6H13BNO2+ 1 142.1034 -0.78
  154.1035 C7H13BNO2+ 1 154.1034 0.66
  156.138 C9H18NO+ 1 156.1383 -1.66
  182.1346 C9H17BNO2+ 1 182.1347 -0.68
  200.1451 C9H19BNO3+ 1 200.1453 -0.79
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0543 3093345.2 34
  56.0495 4141643.8 45
  57.0697 567348.4 6
  58.0651 2399130 26
  59.0491 11661906 128
  69.0696 1304212 14
  70.0652 2272946.8 25
  79.0543 1227005 13
  81.0698 3592298 39
  96.0808 926033.8 10
  98.0963 46128812 508
  100.0564 4705702 51
  102.0719 1092805 12
  103.056 3211820.8 35
  112.0563 1624379.5 17
  114.0721 5965440.5 65
  124.0927 2094541 23
  126.0721 1578618.1 17
  140.0876 15970956 176
  141.0952 1170071.1 12
  141.1076 971725.8 10
  142.1033 90611856 999
  154.1035 621892.7 6
  156.138 811074 8
  182.1346 54116868 596
  200.1451 13531700 149
//