ACCESSION: MSBNK-Eawag-EQ501203
RECORD_TITLE: Triisopropanolamine borate; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0f8c-1930000000-436142597042f2e0308c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.46
56.0495 C3H6N+ 1 56.0495 0.67
58.0649 C3H8N+ 1 58.0651 -3.5
59.049 C3H7O+ 1 59.0491 -1.96
69.0695 C5H9+ 1 69.0699 -4.73
81.0699 C6H9+ 1 81.0699 0.52
98.0964 C6H12N+ 1 98.0964 -0.56
100.0562 C3H7BNO2+ 1 100.0564 -2.25
103.0559 C3H8BO3+ 1 103.0561 -1.96
114.072 C4H9BNO2+ 1 114.0721 -0.67
124.0923 C6H11BNO+ 1 124.0928 -4.12
138.1276 C9H16N+ 1 138.1277 -0.87
140.0875 C6H11BNO2+ 1 140.0877 -1.83
142.1032 C6H13BNO2+ 1 142.1034 -1.53
156.1379 C9H18NO+ 1 156.1383 -2.25
182.1345 C9H17BNO2+ 1 182.1347 -1.19
200.1451 C9H19BNO3+ 1 200.1453 -0.87
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0541 1657543.1 19
56.0495 557586.2 6
58.0649 652989.9 7
59.049 2871167 34
69.0695 691143.1 8
81.0699 1139758 13
98.0964 12152452 144
100.0562 1749450.2 20
103.0559 1860278.6 22
114.072 1513285.2 17
124.0923 864275.8 10
138.1276 627613.4 7
140.0875 7686100 91
142.1032 61108044 726
156.1379 1500713 17
182.1345 84001728 999
200.1451 64961768 772
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