ACCESSION: MSBNK-Eawag-EQ500608
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-3d459112c529850a54bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0386 C3H5+ 1 41.0386 0.4
50.0151 C4H2+ 1 50.0151 -0.15
51.023 C4H3+ 1 51.0229 1.74
52.0308 C4H4+ 1 52.0308 0.61
53.0261 C3H3N+ 1 53.026 1.53
53.0387 C4H5+ 1 53.0386 1.69
54.0338 C3H4N+ 1 54.0338 0.24
63.023 C5H3+ 1 63.0229 1.2
64.0181 C4H2N+ 1 64.0182 -0.43
65.0386 C5H5+ 1 65.0386 -0.03
67.054 C5H7+ 1 67.0542 -2.96
78.0339 C5H4N+ 1 78.0338 0.95
79.0417 C5H5N+ 1 79.0417 0.82
80.0258 C5H4O+ 1 80.0257 1.42
95.0491 C6H7O+ 1 95.0491 -0.31
107.0479 C5H5N3+ 1 107.0478 0.72
135.043 C6H5N3O+ 1 135.0427 1.84
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
41.0386 2756097.8 27
50.0151 6150267 61
51.023 11098774 111
52.0184 3423921.8 34
52.0308 99699496 999
53.0261 5319754 53
53.0387 2075118.8 20
54.0338 3283193 32
63.023 9330050 93
64.0181 1599616.9 16
65.0386 13263515 132
67.054 1094638.6 10
78.0339 14459832 144
79.0417 18988486 190
80.0258 2727237.8 27
95.0491 3774576 37
107.0378 1059611.5 10
107.0479 11390277 114
135.043 1707763.8 17
//
