ACCESSION: EA015713
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 157
CH$NAME: Atraton
CH$NAME: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17N5O
CH$EXACT_MASS: 211.1428
CH$SMILES: COc1nc(NCC)nc(NC(C)C)n1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1610-17-9
CH$LINK: PUBCHEM CID:15359
CH$LINK: INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14620
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.1507
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -1.13
  58.0287 1 C2H4NO+ 58.0287 -1.38
  68.0243 1 C2H2N3+ 68.0243 -0.2
  69.0083 1 C2HN2O+ 69.0083 -0.28
  71.0604 1 C3H7N2+ 71.0604 -0.21
  75.0553 1 C2H7N2O+ 75.0553 -0.26
  82.0399 1 C3H4N3+ 82.04 -0.65
  83.024 1 C3H3N2O+ 83.024 -0.11
  85.0509 1 C2H5N4+ 85.0509 0.2
  85.076 1 C4H9N2+ 85.076 -0.41
  86.0349 1 C2H4N3O+ 86.0349 -0.09
  96.0556 1 C4H6N3+ 96.0556 -0.25
  97.0396 1 C4H5N2O+ 97.0396 -0.4
  99.0665 1 C3H7N4+ 99.0665 -0.73
  100.0505 1 C3H6N3O+ 100.0505 0.02
  114.0662 1 C4H8N3O+ 114.0662 -0.25
  128.0818 1 C5H10N3O+ 128.0818 -0.38
  138.0773 1 C5H8N5+ 138.0774 -0.81
  142.0722 1 C4H8N5O+ 142.0723 -0.68
  153.077 1 C6H9N4O+ 153.0771 -0.64
  168.0874 1 C6H10N5O+ 168.088 -3.25
  170.1036 1 C6H12N5O+ 170.1036 -0.45
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0447 2623861.5 266
  58.0287 461507.2 46
  68.0243 6162870.8 625
  69.0083 4465899.3 453
  71.0604 1359908.6 138
  75.0553 3361221.5 341
  82.0399 336400.6 34
  83.024 577792 58
  85.0509 253565.2 25
  85.076 1040699.9 105
  86.0349 2283350.9 231
  96.0556 2667488.8 270
  97.0396 893219.4 90
  99.0665 213676.2 21
  100.0505 9836568.1 999
  114.0662 1801736.9 182
  128.0818 1923628.2 195
  138.0773 341150.9 34
  142.0722 2204825.5 223
  153.077 160145.7 16
  168.0874 83042.7 8
  170.1036 2510898.9 255
