ACCESSION: MSBNK-Eawag-EQ318308
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3183
CH$NAME: 1-(Methoxymethyl)-1H-benzotriazole
CH$NAME: 1-(methoxymethyl)benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9N3O
CH$EXACT_MASS: 163.07456
CH$SMILES: n1nn(c2ccccc12)COC
CH$IUPAC: InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3
CH$LINK: CAS
71878-80-3
CH$LINK: PUBCHEM
CID:542390
CH$LINK: INCHIKEY
QEIXBXXKTUNWDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
472332
CH$LINK: COMPTOX
DTXSID10337399
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-9000000000-a59f78665a0e9004eecf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.64
52.0183 C3H2N+ 1 52.0182 2.2
52.0308 C4H4+ 1 52.0308 0.74
53.0386 C4H5+ 1 53.0386 1.2
54.0464 C4H6+ 1 54.0464 -0.03
62.0151 C5H2+ 1 62.0151 -0.35
63.023 C5H3+ 1 63.0229 1.01
64.0308 C5H4+ 1 64.0308 1.07
65.026 C4H3N+ 1 65.026 0.76
65.0386 C5H5+ 1 65.0386 0.98
66.0464 C5H6+ 1 66.0464 0.58
76.0184 C5H2N+ 1 76.0182 2.82
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.95
78.0465 C6H6+ 1 78.0464 1.13
79.0543 C6H7+ 1 79.0542 0.42
80.0494 C5H6N+ 1 80.0495 -0.32
91.0418 C6H5N+ 1 91.0417 1.2
92.0495 C6H6N+ 1 92.0495 0.59
93.0336 C6H5O+ 1 93.0335 1.28
95.0492 C6H7O+ 1 95.0491 1.04
96.0447 C5H6NO+ 1 96.0444 3.43
105.0448 C6H5N2+ 1 105.0447 1
120.0445 C7H6NO+ 1 120.0444 0.58
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0152 5037690 229
51.023 21970120 999
52.0183 1456591.9 66
52.0308 244039 11
53.0386 2193621.8 99
54.0464 459178.3 20
62.0151 136192.2 6
63.023 4167761.8 189
64.0308 2938638.8 133
65.026 1286083.2 58
65.0386 2451546.5 111
66.0464 287996 13
75.0229 278566.5625 12
76.0184 130091.7 5
77.0386 8454792 384
78.0339 1367559.9 62
78.0465 2144544.2 97
79.0543 464127.5 21
80.0494 117111.9 5
91.0418 4258733 193
92.0495 564374.9 25
93.0336 143138.9 6
95.0492 7404865.5 336
96.0447 134576.7 6
105.0448 3684823 167
120.0445 684437.4 31
//
