ACCESSION: MSBNK-Eawag-EQ500603
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-478dd262dc1c5abc19b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.97
  65.0385 C5H5+ 1 65.0386 -1.44
  67.0543 C5H7+ 1 67.0542 0.91
  79.0417 C5H5N+ 1 79.0417 0.24
  90.0338 C6H4N+ 1 90.0338 -0.77
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0574 C6H7N+ 1 93.0573 0.83
  94.0651 C6H8N+ 1 94.0651 -0.75
  95.0492 C6H7O+ 1 95.0491 0.65
  107.0366 C6H5NO+ 1 107.0366 0.39
  122.0602 C7H8NO+ 1 122.06 1.7
  135.0428 C6H5N3O+ 1 135.0427 0.82
  150.0663 C7H8N3O+ 1 150.0662 0.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 1714379.5 3
  65.0385 2950557 6
  67.0543 3016033.8 6
  79.0417 2201582.2 4
  90.0338 1911309.1 4
  92.0494 4408353 9
  93.0574 1115355.9 2
  94.0651 1504396.6 3
  95.0492 27615170 58
  107.0366 15237043 32
  122.0602 20472496 43
  135.0428 3517411.8 7
  150.0663 475179712 999
//