ACCESSION: EA015707
RECORD_TITLE: Atraton; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 -0.96
  58.0287 1 C2H4NO+ 58.0287 0
  68.0243 1 C2H2N3+ 68.0243 -0.2
  69.0083 1 C2HN2O+ 69.0083 0.01
  71.0604 1 C3H7N2+ 71.0604 -0.07
  75.0553 1 C2H7N2O+ 75.0553 0.28
  82.04 1 C3H4N3+ 82.04 0.32
  83.024 1 C3H3N2O+ 83.024 -0.35
  85.0761 1 C4H9N2+ 85.076 0.77
  86.0349 1 C2H4N3O+ 86.0349 0.49
  96.0556 1 C4H6N3+ 96.0556 -0.45
  97.0397 1 C4H5N2O+ 97.0396 1.14
  99.0662 1 C3H7N4+ 99.0665 -3.05
  100.0506 1 C3H6N3O+ 100.0505 0.22
  114.0662 1 C4H8N3O+ 114.0662 0.19
  128.0819 1 C5H10N3O+ 128.0818 0.64
  138.0778 1 C5H8N5+ 138.0774 2.96
  142.0723 1 C4H8N5O+ 142.0723 -0.19
  170.1035 1 C6H12N5O+ 170.1036 -0.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0447 3703921.5 298
  58.0287 822994.4 66
  68.0243 7928806.7 638
  69.0083 5536848.6 445
  71.0604 1534107 123
  75.0553 3881046.7 312
  82.04 584290.4 47
  83.024 775278.5 62
  85.0761 1445939.2 116
  86.0349 3027166.2 243
  96.0556 2974066.3 239
  97.0397 1203116.3 96
  99.0662 264971.9 21
  100.0506 12407521 999
  114.0662 1903924.6 153
  128.0819 2405185.9 193
  138.0778 382415.6 30
  142.0723 3349794.1 269
  170.1035 3175116.7 255
