ACCESSION: MSBNK-Eawag-EQ318305
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0561-9800000000-9dfbe4b4229960720be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.023 C4H3+ 1 51.0229 0.85
53.0386 C4H5+ 1 53.0386 1.01
55.0178 C3H3O+ 1 55.0178 -0.57
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.28
77.0386 C6H5+ 1 77.0386 -0.22
78.0339 C5H4N+ 1 78.0338 0.31
78.0464 C6H6+ 1 78.0464 0.11
79.0543 C6H7+ 1 79.0542 0.42
80.0497 C5H6N+ 1 80.0495 2.43
81.0335 C5H5O+ 1 81.0335 0.36
91.0417 C6H5N+ 1 91.0417 0.87
91.0545 C7H7+ 1 91.0542 2.45
93.0573 C6H7N+ 1 93.0573 0.21
94.0412 C6H6O+ 1 94.0413 -1.77
95.0492 C6H7O+ 1 95.0491 0.83
96.0445 C5H6NO+ 1 96.0444 0.93
104.0495 C7H6N+ 1 104.0495 0.52
105.0448 C6H5N2+ 1 105.0447 0.91
106.0652 C7H8N+ 1 106.0651 0.7
119.0475 C6H5N3+ 1 119.0478 -2.59
120.0445 C7H6NO+ 1 120.0444 0.66
121.0524 C7H7NO+ 1 121.0522 1.44
132.0558 C7H6N3+ 1 132.0556 1.11
134.0713 C7H8N3+ 1 134.0713 0.57
164.0817 C8H10N3O+ 1 164.0818 -1.03
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.0151 806679.2 14
51.023 3030200.2 53
53.0386 9497411 167
55.0178 502915.9 8
65.0386 3495883 61
66.0464 240399 4
77.0386 20856548 368
78.0339 868777.1 15
78.0464 5117617 90
79.0543 22774588 402
80.0497 184109.1 3
81.0335 772815.2 13
91.0417 3174421 56
91.0545 171369.3 3
93.0573 1678724.9 29
94.0412 209250.5 3
95.0492 33149598 586
96.0445 1031338.4 18
104.0495 7488597 132
105.0448 18229738 322
106.0652 15192493 268
119.0475 124627.9 2
120.0445 4969097.5 87
121.0524 318189.9 5
132.0558 2620277.2 46
134.0713 56507876 999
164.0817 181518.8 3
//
