ACCESSION: MSBNK-Eawag-EQ501205
RECORD_TITLE: Triisopropanolamine borate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0005-9700000000-c50d95d99ab136bf1f4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.13
  56.0495 C3H6N+ 1 56.0495 -0.07
  58.0651 C3H8N+ 1 58.0651 0.37
  59.0491 C3H7O+ 1 59.0491 -0.6
  69.0697 C5H9+ 1 69.0699 -2.19
  70.0651 C4H8N+ 1 70.0651 0.12
  79.0543 C6H7+ 1 79.0542 0.59
  81.0698 C6H9+ 1 81.0699 -0.8
  84.0614 C3H7BNO+ 1 84.0615 -0.93
  96.0809 C6H10N+ 1 96.0808 1.34
  98.0964 C6H12N+ 1 98.0964 -0.48
  100.0564 C3H7BNO2+ 1 100.0564 -0.49
  102.0723 C3H9BNO2+ 1 102.0721 2.42
  103.056 C3H8BO3+ 1 103.0561 -1.29
  112.0566 C4H7BNO2+ 1 112.0564 1.58
  114.0721 C4H9BNO2+ 1 114.0721 0.14
  124.0927 C6H11BNO+ 1 124.0928 -0.61
  126.0721 C5H9BNO2+ 1 126.0721 0.2
  128.0873 C5H11BNO2+ 1 128.0877 -3.55
  140.0875 C6H11BNO2+ 1 140.0877 -1.5
  141.0955 C6H12BNO2+ 1 141.0956 -0.49
  142.1033 C6H13BNO2+ 1 142.1034 -0.67
  182.1347 C9H17BNO2+ 1 182.1347 0.15
  200.1448 C9H19BNO3+ 1 200.1453 -2.32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0542 3804306.2 79
  56.0495 8334465.5 174
  58.0651 3223285.8 67
  59.0491 12637933 265
  69.0697 992052.3 20
  70.0651 5827933.5 122
  79.0543 1476135.6 30
  81.0698 4226315 88
  84.0614 939803.9 19
  96.0809 1021004.1 21
  98.0964 47611428 999
  100.0564 4461780.5 93
  102.0723 759777.9 15
  103.056 1112355.8 23
  112.0566 1161744.9 24
  114.0721 4710280.5 98
  124.0927 1205371.8 25
  126.0721 1674947.6 35
  128.0873 494106.4 10
  140.0875 11152890 234
  141.0955 557860.2 11
  142.1033 35885272 752
  182.1347 10674469 223
  200.1448 978153.9 20
//