ACCESSION: MSBNK-Eawag-EQ501206
RECORD_TITLE: Triisopropanolamine borate; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-052e-9300000000-c4916850525bad08a3bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0142 BH2O2+ 1 45.0142 -1.01
55.0542 C4H7+ 1 55.0542 -0.7
56.0495 C3H6N+ 1 56.0495 -0.14
58.065 C3H8N+ 1 58.0651 -2.25
59.0491 C3H7O+ 1 59.0491 -0.47
68.0496 C4H6N+ 1 68.0495 1.45
69.0698 C5H9+ 1 69.0699 -0.54
70.0651 C4H8N+ 1 70.0651 -0.21
79.0542 C6H7+ 1 79.0542 -0.18
81.0698 C6H9+ 1 81.0699 -0.43
84.0613 C3H7BNO+ 1 84.0615 -2.66
98.0964 C6H12N+ 1 98.0964 -0.56
100.0564 C3H7BNO2+ 1 100.0564 -0.49
102.0724 C3H9BNO2+ 1 102.0721 2.72
112.0564 C4H7BNO2+ 1 112.0564 -0.39
114.0719 C4H9BNO2+ 1 114.0721 -1.8
126.0722 C5H9BNO2+ 1 126.0721 0.81
140.0875 C6H11BNO2+ 1 140.0877 -1.5
142.1032 C6H13BNO2+ 1 142.1034 -1.1
182.1351 C9H17BNO2+ 1 182.1347 2.33
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
45.0142 598421.3 19
55.0542 2565838.8 84
56.0495 11029460 364
58.065 3428078 113
59.0491 12644188 418
68.0496 909955.9 30
69.0698 1112662.5 36
70.0651 6863351 226
79.0542 1794517.4 59
81.0698 2413799.2 79
84.0613 590928.6 19
98.0964 30212266 999
100.0564 2174539.2 71
102.0724 482125.2 15
112.0564 1266463.1 41
114.0719 3040463.8 100
126.0722 1208057.6 39
140.0875 5571982 184
142.1032 13428924 444
182.1351 1260579.1 41
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