ACCESSION: MSBNK-Eawag-EQ500605
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; 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 5006
CH$NAME: 5-Methoxy-2H-benzotriazole
CH$NAME: 5-methoxy-2H-benzo[d][1,2,3]triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3O
CH$EXACT_MASS: 149.0589
CH$SMILES: COC1=CC2=NNN=C2C=C1
CH$IUPAC: InChI=1S/C7H7N3O/c1-11-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS
27799-91-3
CH$LINK: PUBCHEM
CID:119717
CH$LINK: INCHIKEY
SUPSFAUIWDRKKZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106892
CH$LINK: COMPTOX
DTXSID70182120
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$CHROMATOGRAPHY: RETENTION_TIME 14.536 min
MS$FOCUSED_ION: BASE_PEAK 150.0662
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 805775616
MS$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$SPLASH: splash10-0udj-9800000000-d75e3fcf8bb65c9cbbf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0386 C3H5+ 1 41.0386 -0.34
52.0308 C4H4+ 1 52.0308 1.2
53.0387 C4H5+ 1 53.0386 1.62
54.0339 C3H4N+ 1 54.0338 1.09
63.0229 C5H3+ 1 63.0229 -1.04
65.0386 C5H5+ 1 65.0386 0.44
67.0542 C5H7+ 1 67.0542 0.11
77.0387 C6H5+ 1 77.0386 1.45
79.0417 C5H5N+ 1 79.0417 0.53
80.0131 C4H2NO+ 1 80.0131 -0.17
80.0256 C5H4O+ 1 80.0257 -0.39
90.0339 C6H4N+ 1 90.0338 0.58
92.0495 C6H6N+ 1 92.0495 0.11
93.0573 C6H7N+ 1 93.0573 0.5
94.0652 C6H8N+ 1 94.0651 0.63
95.0492 C6H7O+ 1 95.0491 0.97
105.0452 C6H5N2+ 1 105.0447 4.71
107.0367 C6H5NO+ 1 107.0366 0.96
107.0475 C5H5N3+ 1 107.0478 -3.2
122.0601 C7H8NO+ 1 122.06 0.89
135.0429 C6H5N3O+ 1 135.0427 1.16
150.0663 C7H8N3O+ 1 150.0662 1.05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.0386 908950.8 11
52.0308 6383193.5 77
53.0387 3593849.2 43
54.0339 2154443.8 26
63.0229 7228384.5 88
65.0386 22648672 275
67.0542 9550384 116
77.0387 2865489.8 34
79.0417 25007576 304
80.0131 940299.2 11
80.0256 3338138.8 40
90.0339 7832531.5 95
92.0495 6729101.5 81
93.0573 2023856.6 24
94.0652 2202265.2 26
95.0492 72369728 881
105.0452 1670893.1 20
107.0367 39318868 478
107.0475 4401616 53
122.0601 18118460 220
135.0429 18877174 229
150.0663 82008296 999
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