ACCESSION: MSBNK-Eawag-EQ318307
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0fba-9100000000-ccbdd1f05b8a924a643e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 -0.3
53.0386 C4H5+ 1 53.0386 1.01
54.0465 C4H6+ 1 54.0464 1.27
55.0179 C3H3O+ 1 55.0178 0.52
63.0229 C5H3+ 1 63.0229 -0.1
64.0308 C5H4+ 1 64.0308 0.13
65.0261 C4H3N+ 1 65.026 1.38
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.63
77.0386 C6H5+ 1 77.0386 -0.09
78.0339 C5H4N+ 1 78.0338 0.7
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.3
81.0335 C5H5O+ 1 81.0335 -0.14
91.0417 C6H5N+ 1 91.0417 0.87
92.0495 C6H6N+ 1 92.0495 0.7
93.0336 C6H5O+ 1 93.0335 1.71
93.0575 C6H7N+ 1 93.0573 1.6
94.0413 C6H6O+ 1 94.0413 -0.39
95.0492 C6H7O+ 1 95.0491 0.72
96.0444 C5H6NO+ 1 96.0444 0.1
104.0494 C7H6N+ 1 104.0495 -0.82
105.0448 C6H5N2+ 1 105.0447 0.72
106.0653 C7H8N+ 1 106.0651 1.93
111.0441 C6H7O2+ 1 111.0441 0.49
120.0445 C7H6NO+ 1 120.0444 0.58
134.0714 C7H8N3+ 1 134.0713 0.79
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 2638286 148
51.023 16095837 907
52.0182 273792.9 15
53.0386 6547491.5 368
54.0465 159758.6 9
55.0179 148197.8 8
63.0229 1367729.1 77
64.0308 1936728.1 109
65.0261 867952.5 48
65.0386 2652403.2 149
66.0464 605394.9 34
77.0386 15904059 896
78.0339 2752861.2 155
78.0464 4658811 262
79.0542 3725821.8 209
80.0495 180859.2 10
81.0335 768032.8 43
91.0417 7513500 423
92.0495 223104.5 12
93.0336 454216.5 25
93.0575 844290.2 47
94.0413 222256 12
95.0492 17726948 999
96.0444 210596.6 11
104.0494 615723.1 34
105.0448 9842712 554
106.0653 1016315.5 57
111.0441 127340.5 7
120.0445 1952084.8 110
134.0714 1453573.2 81
//
